GENERAL INFO
Title:
TS02-03
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/192774
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Artus Suarez, Lluis
Formula:
C24H44FeN2O2P2
Calculation type:
Geometry optimization TS
Method(s):
RM06
Temperature
373.150 K
Pressure
30.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2006.36996758
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1768
3.6371
-2.4181
4.3711
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-184.5491
-228.5659
-239.0632
-7.3692
2.0801
25.8412
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2006.36996758
Eh
Zero-point correction
0.637619
Eh
Thermal correction to Energy
0.694254
Eh
Thermal correction to Enthalpy
0.695436
Eh
Thermal correction to Gibbs Free Energy
0.546664
Eh
Sum of electronic and zero-point Energies
-2005.732349
Eh
Sum of electronic and thermal Energies
-2005.675714
Eh
Sum of electronic and thermal Enthalpies
-2005.674532
Eh
Sum of electronic and thermal Free Energies
-2005.823303
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-1010.0634
33.5355
37.6644
43.4124
50.8090
54.6268
62.8617
67.4104
83.4000
86.4795
94.9417
98.9092
104.2755
107.6232
110.5372
121.0470
134.7766
140.0528
144.3725
147.8209
160.0678
175.3859
183.3209
200.2246
205.7651
211.1566
223.5676
228.7509
233.8763
244.5265
248.2677
249.3445
256.6077
259.9036
268.6798
271.1140
274.6417
276.1038
294.6078
297.3059
304.2354
305.9913
313.3978
351.5921
360.5821
367.9936
386.7217
388.3744
393.4996
402.6422
413.1980
429.8193
430.9660
437.2974
450.5481
464.0712
472.2501
503.6938
513.1988
529.0842
536.9073
584.9125
606.9319
623.3024
628.4432
631.0028
654.2268
658.2827
664.9714
687.4507
697.9906
717.3315
719.0442
723.2832
767.7937
782.3672
797.8042
830.6074
861.8739
902.9719
907.2083
907.5692
911.0801
914.6053
916.5026
917.1117
919.8080
925.5774
942.7634
960.7586
962.6230
964.0550
964.6971
968.3728
976.2840
982.6607
983.7062
1002.9237
1004.9126
1018.0131
1023.1399
1035.9903
1038.2636
1047.1214
1051.9619
1056.2022
1093.6302
1100.9268
1113.4442
1118.9499
1122.9999
1124.8199
1131.3488
1148.2255
1155.7768
1170.4959
1171.0090
1174.3093
1176.0553
1177.4846
1191.9265
1199.8460
1224.9004
1251.0839
1256.9596
1258.1531
1258.2524
1265.8379
1283.3215
1292.7778
1303.9545
1304.5389
1311.5694
1318.7666
1321.1699
1331.4589
1355.3907
1367.0130
1367.7344
1371.8262
1373.2687
1374.2950
1376.8819
1381.9489
1385.0366
1387.5146
1387.9376
1389.3949
1407.3217
1413.3826
1417.8250
1432.8141
1433.3458
1436.6049
1439.7767
1440.5630
1443.4797
1444.5780
1446.7255
1448.5115
1450.4141
1451.3135
1454.2320
1456.0943
1457.9070
1459.2737
1463.7778
1466.7148
1471.0710
1473.7958
1520.6859
1604.4085
1640.1294
1655.8497
1761.2092
1955.5964
2021.7666
2922.0417
2953.9065
2957.7201
2991.3748
2997.7373
3006.9667
3011.6771
3014.0710
3014.3590
3015.9273
3016.2754
3016.6448
3019.7510
3021.5919
3021.8379
3036.9498
3038.0318
3038.6509
3060.9311
3089.2062
3090.2280
3092.7467
3094.1013
3095.4139
3098.5393
3098.5948
3099.8349
3100.8512
3102.8170
3107.2896
3114.7890
3115.9447
3117.2833
3118.7124
3119.0615
3119.3734
3128.4358
3164.7851
3172.4632
3176.0558
3184.3554
3195.2466
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1768
3.6371
-2.4181
4.3711
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-184.5491
-228.5659
-239.0632
-7.3692
2.0801
25.8412
Report data
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