GENERAL INFO
Title:
PPantSCOMefullRS_HF_6-31Gd_ener_freq
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199220
Program:
Gaussian 09 ES64L-G09RevD.01
Author:
Van der Kamp, Marc
Formula:
C 43 H 63 N 6 O 21 P 1 S 1
Calculation type:
Single point Structure
Method(s):
RHF
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
-2 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4302.43845045
Eh
Zero-point correction
1.174677
Eh
Thermal correction to Energy
1.249624
Eh
Thermal correction to Enthalpy
1.250569
Eh
Thermal correction to Gibbs Free Energy
1.046427
Eh
Sum of electronic and zero-point Energies
-4301.263774
Eh
Sum of electronic and thermal Energies
-4301.188826
Eh
Sum of electronic and thermal Enthalpies
-4301.187882
Eh
Sum of electronic and thermal Free Energies
-4301.392024
Eh
IR spectrum
Selected frequency:
.... select ....
Base
5.3502
6.9628
8.8530
11.1752
12.0273
14.1526
20.7288
22.6565
23.3873
25.4787
25.8200
28.9314
32.2577
33.9599
36.5380
38.6750
41.6205
42.5057
46.8841
47.8444
49.8109
56.1564
59.2310
59.8977
60.4405
64.7505
68.8235
69.3022
77.0953
81.3364
82.4495
89.3259
90.5268
93.9738
97.9361
98.6909
102.0797
104.6890
106.4820
108.5611
118.9099
122.3627
125.0220
130.6446
132.1928
137.6694
143.3550
147.1777
156.8194
160.3204
166.8104
171.5238
172.7476
183.2240
185.4898
186.0645
188.0965
188.8294
197.9070
204.0591
210.0474
214.3842
228.8773
233.5197
237.8556
242.5041
248.9088
252.1942
258.2624
264.1918
267.8965
281.2431
282.1396
283.9025
290.7291
293.6079
298.3444
303.1573
309.0222
312.5896
317.5839
331.4654
350.5946
352.0436
356.9601
357.6664
361.0630
363.9634
367.7763
373.8501
379.7856
380.9305
381.8747
394.5083
403.6831
407.4205
421.2224
427.4449
434.9423
454.0221
459.2832
460.7756
478.5173
484.6505
490.2579
490.4556
499.1556
501.5063
506.8865
510.1854
528.1723
534.3268
535.4882
541.9949
562.7722
566.2816
570.9547
575.8495
579.4411
580.4572
596.2329
603.4949
607.7183
620.8442
624.7114
629.7180
635.6446
643.2556
650.2678
651.8675
662.5301
663.7753
665.5254
671.3644
685.3860
693.1498
707.2627
713.8996
718.5221
722.6443
729.0799
759.6666
760.4033
770.8071
792.3597
800.4419
803.3211
806.2735
823.5688
823.8420
833.4613
834.0888
852.6045
855.8704
856.4549
863.6028
873.8957
874.8542
882.8002
886.7146
891.1364
900.6213
905.0924
923.2909
931.3294
933.3198
938.9484
952.2935
971.6596
979.2648
983.9678
985.3439
986.7487
989.9954
999.1254
1000.2053
1000.3853
1013.9260
1019.6807
1020.7147
1021.0145
1040.5366
1046.5696
1046.9394
1051.1383
1057.8283
1070.0924
1072.4043
1079.7787
1088.1703
1089.5384
1094.7804
1103.8999
1113.3052
1122.6091
1124.7962
1150.1032
1154.1766
1155.1065
1157.0886
1161.4099
1164.1841
1171.5110
1173.3489
1173.9276
1180.8597
1188.6351
1192.4308
1206.9236
1210.9886
1214.4403
1221.6307
1222.9156
1232.3050
1232.7304
1245.5751
1247.2456
1255.0111
1259.6998
1266.9488
1271.4918
1279.5128
1290.1731
1290.8959
1302.3443
1305.2093
1307.5714
1308.3607
1311.8753
1330.5066
1331.1133
1335.3706
1343.7449
1348.6544
1352.8765
1353.9970
1362.0215
1366.7036
1374.0067
1377.0562
1384.6908
1391.8991
1396.8885
1399.2971
1400.6724
1407.7410
1414.3776
1421.0013
1422.9824
1424.8643
1426.7297
1431.5957
1437.4911
1441.2507
1445.0334
1450.0495
1456.5719
1457.3275
1460.9079
1477.4414
1481.6551
1483.4685
1487.6716
1495.1455
1497.9048
1503.5561
1511.6570
1513.2392
1516.0340
1518.6148
1523.0594
1523.1723
1530.9091
1540.2623
1548.7840
1550.6879
1550.8657
1553.5667
1558.0268
1558.2935
1566.5559
1567.2771
1570.7366
1573.1793
1573.4831
1574.4863
1582.7145
1589.8545
1594.0453
1600.4018
1600.5306
1605.5991
1611.8168
1611.9861
1614.3603
1616.9884
1619.2119
1622.2069
1624.7603
1628.9207
1631.4106
1632.7237
1635.2198
1637.1617
1639.7762
1643.9931
1644.7248
1647.1811
1650.0976
1654.6099
1658.1460
1661.8785
1661.9791
1667.2153
1669.5606
1685.6357
1707.8355
1732.1253
1732.5868
1742.1941
1755.8436
1773.4142
1879.5824
1896.7325
1906.1398
1911.4599
1915.2581
1927.7977
1931.6437
1964.2362
1978.5981
1986.4841
1991.8204
2009.2997
2022.7733
2034.5096
3185.4650
3187.5004
3194.5021
3200.1818
3200.5879
3205.5110
3208.2997
3209.4764
3210.2146
3213.3137
3215.9047
3218.6323
3220.6666
3227.2314
3232.6412
3232.8260
3236.6526
3237.9563
3238.5847
3242.4058
3244.9534
3245.2795
3250.5436
3250.7610
3251.5034
3255.1634
3258.6986
3259.4122
3262.1458
3263.9872
3266.0871
3267.5866
3269.9465
3272.8580
3274.3981
3277.7373
3283.2744
3283.2893
3301.9383
3303.9420
3304.4282
3306.6546
3309.8965
3312.2628
3313.9133
3315.3177
3315.5852
3316.5365
3320.1460
3321.0817
3321.3369
3322.4648
3332.1263
3333.3255
3336.1624
3613.5602
3684.0612
3781.0835
3828.1903
3866.4897
3875.0928
3996.7581
4027.5588
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-143.8865
51.7659
-140.8987
207.9314
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-2708.8044
-889.9635
-2846.8460
756.1301
-2030.6146
846.5956
Report data
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