GENERAL INFO
Title:
/BP86_BS1_optimized_structures gabN_bmodm_ts1_phA1
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/194319
Program:
Gaussian 09 ES64L-G09RevD.01
Author:
G. Algarra, Andrés
Formula:
C20H42Cl3Mo3N6S4
Calculation type:
Geometry optimization TS
Method(s):
RBP86
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2742.81108493
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.5756
-0.2071
-2.3760
4.2980
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-252.0027
-251.9265
-264.1647
0.1556
10.7483
1.7436
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2742.81108493
Eh
Zero-point correction
0.625497
Eh
Thermal correction to Energy
0.671911
Eh
Thermal correction to Enthalpy
0.672856
Eh
Thermal correction to Gibbs Free Energy
0.549005
Eh
Sum of electronic and zero-point Energies
-2742.185588
Eh
Sum of electronic and thermal Energies
-2742.139174
Eh
Sum of electronic and thermal Enthalpies
-2742.138229
Eh
Sum of electronic and thermal Free Energies
-2742.262080
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-158.7587
12.2054
38.1429
44.4742
59.9128
61.1254
64.2795
66.2211
70.5672
79.3570
83.5946
92.2263
94.1915
95.9924
99.7405
121.2132
122.9794
130.9038
137.2620
139.4270
140.9531
147.2488
155.6573
158.8554
163.8852
168.3718
173.1479
176.3963
182.1480
196.7827
198.2258
208.0658
214.2538
217.4900
220.9848
222.4970
224.9625
225.8027
230.2222
231.9566
242.3160
242.8690
246.2809
252.1626
252.7574
253.4958
261.3304
269.1506
271.3555
279.2610
283.2619
284.1727
301.4564
310.5811
320.7133
329.2933
357.8898
362.1673
373.1266
375.1279
379.7278
380.8015
382.4479
385.2429
385.9622
387.8942
389.5370
390.5839
393.1911
397.4512
409.6326
411.3949
417.6208
432.5048
442.8647
474.6195
478.0357
491.4973
507.6656
560.3166
561.7301
562.1702
608.3960
635.3314
668.3976
736.1542
763.0164
810.5517
819.0940
821.2105
822.1730
845.2995
847.0996
848.3841
887.0154
936.3074
936.5395
962.6475
973.5085
976.6161
977.4655
977.8772
983.5033
985.0443
986.0420
1007.8761
1008.5353
1010.5102
1014.6305
1016.8092
1017.1958
1021.1008
1027.8057
1030.7687
1032.8835
1045.2506
1047.2363
1049.2244
1071.6460
1071.6811
1072.6234
1075.6095
1087.3794
1089.6576
1090.6792
1135.4467
1136.3384
1136.9394
1155.5694
1159.8295
1160.2461
1160.3162
1161.4108
1187.7431
1213.4332
1213.9907
1215.7390
1260.6717
1261.8609
1262.2682
1279.5965
1280.9629
1281.5749
1285.6030
1330.8741
1331.1585
1331.2449
1339.8793
1361.9828
1363.8359
1365.6314
1391.0601
1391.5232
1394.6885
1404.8998
1405.2215
1406.3862
1407.2026
1407.2911
1409.1597
1426.6072
1427.1972
1430.6799
1431.9889
1446.0340
1446.2803
1447.0835
1449.1344
1450.6069
1450.7429
1456.4862
1456.5666
1456.7628
1457.0705
1457.4779
1458.4243
1458.5912
1459.4302
1459.7603
1464.1053
1464.6370
1465.4156
1466.0619
1557.2142
1587.3000
1879.3479
2960.6269
2960.8250
2961.2068
2967.8091
2968.5380
2968.7135
2970.1701
2970.9890
2971.2524
2974.5524
2975.2016
2975.5777
3017.8483
3017.9073
3018.1201
3035.9856
3036.1924
3036.3253
3061.7909
3062.9709
3063.9820
3064.5499
3064.8453
3066.3955
3100.0404
3101.7533
3106.6672
3110.6626
3110.7361
3110.7916
3114.5531
3120.0961
3130.9648
3135.3898
3141.7872
3204.1025
3298.3712
3299.7284
3308.5612
3310.1616
3310.4072
3311.5108
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.5756
-0.2071
-2.3760
4.2980
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-252.0027
-251.9265
-264.1647
0.1556
10.7483
1.7436
Report data
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