GENERAL INFO
Title:
/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Eq-o-M-cis-M-cis_B3LYP_6-31plGd_chloroformSMD_frequencies
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/275808
Program:
Gaussian 16 ES64L-G16RevC.02
Author:
Serapian, Stefano A.
Formula:
C66H72N8
Calculation type:
Single point Structure
Method(s):
RB3LYP
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
Chloroform
Eps= 4.711300
Eps(inf)= 2.090627
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2996.51925247
Eh
Zero-point correction
1.251516
Eh
Thermal correction to Energy
1.315511
Eh
Thermal correction to Enthalpy
1.316455
Eh
Thermal correction to Gibbs Free Energy
1.147270
Eh
Sum of electronic and zero-point Energies
-2995.267736
Eh
Sum of electronic and thermal Energies
-2995.203741
Eh
Sum of electronic and thermal Enthalpies
-2995.202797
Eh
Sum of electronic and thermal Free Energies
-2995.371982
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.9727
9.1688
10.4680
14.6726
23.3536
23.9535
27.6960
28.7749
31.3173
40.0388
40.3203
46.7700
54.3416
56.6587
58.5725
62.1995
63.0060
64.2694
67.9796
82.8618
84.5672
88.4316
95.6920
96.4711
97.3355
106.0373
107.3701
109.7766
121.3447
121.6045
125.5084
126.4538
129.3697
150.1098
150.7342
155.8436
163.4416
167.7309
169.2972
189.1601
195.1508
195.8515
212.8571
214.0056
218.4301
219.3852
231.2219
237.2764
237.7240
238.3733
243.0071
275.7959
276.8482
277.1473
279.3152
280.2844
280.5715
294.0770
304.4251
304.4964
334.3061
337.9811
338.5810
341.6942
342.4336
345.2314
345.9947
353.5714
357.5549
357.8720
375.9889
391.9637
392.1787
398.0197
398.6623
414.4389
415.4015
415.8951
440.3082
440.4508
440.5073
450.8399
451.1999
451.8718
453.9438
460.6555
462.7514
463.2537
477.5090
477.8399
481.2640
487.1826
489.1301
507.3726
508.3235
508.8728
529.8099
535.6566
536.0077
543.5819
553.2721
553.3937
559.2409
570.2591
570.4557
581.7664
586.6504
586.8546
626.9845
630.0199
659.4059
659.6254
662.3723
662.6058
678.3965
679.1881
679.6686
681.6472
683.4433
683.7729
707.5939
708.3290
710.7984
711.0269
711.5064
711.7278
776.8316
778.7771
779.1723
785.2845
785.9405
795.2356
795.3157
796.4363
796.7000
815.6462
819.2209
822.9350
823.0568
825.1040
825.2023
867.1678
867.5093
867.7488
867.8017
868.4319
868.7742
869.3478
870.8781
902.0249
902.5407
902.5700
926.7821
927.4385
928.3523
928.4164
929.0142
930.1593
930.2931
934.1966
934.4906
937.8594
939.1226
939.2688
939.9537
946.1170
946.8493
947.2601
948.2495
948.4804
949.1261
968.9238
970.2843
980.3734
980.4936
981.6073
993.9023
993.9470
994.2650
994.7911
994.8779
995.4408
1002.7486
1003.2025
1004.0820
1005.9582
1006.0117
1007.4654
1008.7160
1008.9465
1009.2388
1010.0449
1010.8604
1011.2481
1012.4706
1012.6944
1012.9882
1013.1114
1013.2096
1013.5992
1013.8259
1022.3169
1023.7152
1056.3335
1056.4479
1056.5557
1071.3485
1071.7340
1071.7980
1079.5907
1080.0658
1080.3573
1102.9844
1103.2401
1103.3497
1116.1013
1116.2633
1117.0797
1117.2074
1120.6314
1121.0012
1134.7925
1135.3402
1135.8825
1136.2642
1148.4488
1148.4592
1148.6270
1158.2381
1158.8660
1159.8255
1179.1319
1179.8306
1181.1867
1181.4069
1184.1154
1184.7972
1191.2231
1192.1410
1192.5714
1192.7120
1192.9574
1193.3729
1229.9422
1230.1684
1230.3852
1265.9307
1266.5461
1266.9183
1274.4072
1275.1737
1275.2125
1275.8852
1276.1596
1276.6049
1277.7038
1277.9140
1278.4279
1278.4963
1279.2248
1279.6834
1280.2824
1281.6309
1282.0621
1321.7657
1322.0110
1322.7981
1327.9452
1329.3756
1329.5973
1329.8248
1332.8105
1333.3923
1334.0826
1335.7455
1336.6774
1336.6972
1336.9999
1337.1312
1346.6917
1347.2781
1347.8764
1361.4646
1362.0262
1362.5015
1362.7171
1363.3231
1363.8307
1380.3742
1380.5228
1380.9833
1384.4626
1385.5806
1386.7410
1389.4396
1390.5683
1390.9818
1399.3861
1399.5749
1399.9198
1407.6582
1407.8686
1408.6205
1408.7821
1410.1081
1410.6814
1425.0241
1427.0130
1428.2992
1429.0530
1431.7957
1432.7354
1481.6632
1482.0073
1482.2968
1482.7261
1484.5834
1485.1426
1498.6927
1499.1027
1499.3250
1500.6648
1501.0921
1501.3488
1504.4132
1504.9866
1505.1741
1507.4696
1507.7173
1508.0180
1508.5447
1509.1558
1509.7897
1515.9982
1516.0872
1516.2771
1522.1737
1522.3761
1522.9117
1523.1711
1523.2599
1523.4727
1630.9143
1631.0844
1631.2218
1631.3118
1631.5140
1631.6349
1648.8672
1648.9200
1649.1279
1649.1775
1649.3857
1649.8775
1713.2108
1713.8228
1714.1704
1718.6372
1718.7498
1720.0025
2951.9835
2952.5705
2953.3723
2953.6695
2957.2734
2960.7614
2996.8479
2997.1015
2997.1904
3008.4837
3008.4993
3008.6620
3018.1391
3018.2452
3018.2897
3019.3638
3019.3928
3019.4572
3019.8037
3020.3294
3020.5967
3022.7309
3022.8791
3023.1191
3058.2103
3059.2431
3059.6398
3060.1572
3061.2861
3061.3425
3061.6279
3062.7319
3063.4596
3064.0992
3065.4825
3066.0261
3070.3071
3071.1034
3071.1730
3071.6010
3072.0558
3072.1399
3084.5332
3085.2326
3085.8385
3086.3936
3086.4590
3086.5128
3176.0606
3176.1345
3176.3387
3176.9165
3177.0792
3177.1876
3189.4955
3189.5387
3189.7045
3189.8733
3190.0020
3190.0904
3201.7156
3201.9004
3202.2313
3202.7759
3202.8969
3203.1255
3203.1913
3203.7177
3203.8358
3203.8739
3204.0603
3206.5545
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0344
-0.0309
0.0077
0.0468
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-382.1222
-382.9534
-388.7128
-1.4364
-1.4158
-2.0419
Report data
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