GENERAL INFO
Title:
t7h_pmm_temp
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/308546
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Artigas Ruf, Albert
Formula:
C66H36
Calculation type:
Geometry optimization Minimum
Method(s):
RwB97XD - Grimme-D2
Temperature
448.000 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2534.19471534
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0582
-0.0000
0.0000
0.0582
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-328.1988
-331.1072
-387.5627
-0.0002
-0.0031
14.8649
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2534.19471535
Eh
Zero-point correction
0.813877
Eh
Thermal correction to Energy
0.914041
Eh
Thermal correction to Enthalpy
0.915460
Eh
Thermal correction to Gibbs Free Energy
0.672302
Eh
Sum of electronic and zero-point Energies
-2533.380838
Eh
Sum of electronic and thermal Energies
-2533.280674
Eh
Sum of electronic and thermal Enthalpies
-2533.279255
Eh
Sum of electronic and thermal Free Energies
-2533.522413
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.7257
30.6815
39.4774
42.0248
56.5016
63.4169
64.6804
73.6909
73.9854
76.7173
86.3750
96.2565
97.8727
102.6849
104.1328
110.4803
116.8859
120.8771
164.9484
167.5048
176.4381
179.7780
187.8393
192.1988
197.2891
202.8467
203.8894
236.2562
249.9118
253.7210
263.5671
275.5536
276.2512
287.0809
292.2356
294.0005
303.2153
307.7202
310.5581
347.1595
363.4506
374.0828
386.0087
398.0608
409.4243
426.4055
427.0155
437.6566
439.2060
440.3529
446.6457
468.9042
477.8467
481.9078
489.2508
489.9221
490.6032
510.9009
514.5018
515.8111
521.1939
525.3055
527.5174
539.4337
540.2453
541.2105
545.1439
558.5478
566.1819
567.2950
567.6556
572.1545
574.7697
576.4893
583.2682
597.7917
599.2031
601.4464
615.5053
615.8869
639.8229
645.3831
653.8267
664.4952
666.5390
670.7756
672.4681
675.0687
692.9128
696.2025
711.0562
711.2011
718.2573
728.1079
728.8925
736.7067
760.3409
767.7003
772.4020
772.8027
775.0969
779.5184
781.9764
785.2291
788.0403
789.8101
809.6245
819.1034
823.9690
826.5295
830.6439
831.9257
835.3168
836.2057
836.4376
837.3975
839.7186
845.4225
846.5083
848.2622
870.0347
882.2336
882.3154
882.4174
884.7321
891.3293
905.5411
905.7827
911.6371
911.9041
912.7131
915.2745
915.7508
916.2729
934.8183
947.6257
948.2571
966.7256
991.1312
998.0261
998.2738
1001.2150
1001.4302
1001.7790
1004.4607
1010.8964
1012.2384
1013.4728
1014.0522
1014.3656
1016.9504
1036.0079
1036.4017
1037.6152
1037.7241
1038.5478
1038.6567
1066.6509
1066.7753
1068.1557
1071.5524
1073.5289
1075.3049
1076.6066
1078.2956
1103.2012
1105.6996
1133.6006
1152.9554
1154.0242
1155.3848
1162.3968
1167.1882
1167.9276
1171.3794
1172.1977
1173.5994
1175.6995
1178.8755
1179.2249
1188.9500
1190.0210
1193.5208
1198.3201
1202.8344
1206.9242
1218.3912
1221.3326
1224.8035
1244.4645
1245.8439
1246.6915
1261.2202
1266.1036
1275.0566
1275.1463
1279.6962
1282.0319
1283.5768
1291.7643
1294.1715
1310.7582
1311.6921
1317.3078
1341.6503
1352.0109
1359.5197
1367.4042
1383.7333
1387.2967
1399.8611
1411.9900
1414.2759
1422.5006
1424.9869
1426.4476
1429.2540
1432.5473
1434.1062
1443.2844
1448.7717
1449.5809
1451.9821
1463.3394
1464.6146
1466.5723
1476.1822
1477.1461
1480.3059
1483.8629
1484.1937
1486.6037
1496.4002
1496.7798
1512.5364
1517.0188
1520.0663
1523.5507
1571.2944
1575.0393
1577.7846
1578.5929
1580.8056
1583.2284
1584.7027
1585.5148
1620.5913
1645.2691
1650.3996
1658.2290
1659.3180
1662.0690
1686.6604
1686.8310
1688.6752
1689.1199
1691.0938
1692.6400
1712.5735
1713.2893
1714.4047
1719.6742
1719.9439
1721.0634
3198.8679
3198.8713
3199.1609
3199.1921
3199.4301
3199.4909
3204.9302
3204.9527
3206.0090
3206.4962
3206.5291
3207.4379
3211.6741
3211.6891
3212.0655
3212.3592
3212.4150
3212.4439
3223.2678
3223.2979
3224.2978
3224.5032
3225.6006
3225.6485
3233.1848
3233.1914
3234.9705
3235.0440
3239.6792
3242.7301
3242.8738
3247.8971
3247.9680
3253.8799
3253.9284
3259.8229
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0583
-0.0000
0.0000
0.0583
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-328.1988
-331.1075
-387.5627
-0.0002
-0.0031
14.8648
Report data
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