GENERAL INFO
Title:
TS16-02F
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/192801
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Artus Suarez, Lluis
Formula:
C23H44FeN2OP2
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:
-1893.07106052
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.0379
0.8802
3.1190
3.8283
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-183.5837
-203.0277
-213.5048
-10.9525
2.2370
2.7850
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1893.07106052
Eh
Zero-point correction
0.628601
Eh
Thermal correction to Energy
0.681950
Eh
Thermal correction to Enthalpy
0.683132
Eh
Thermal correction to Gibbs Free Energy
0.544341
Eh
Sum of electronic and zero-point Energies
-1892.442460
Eh
Sum of electronic and thermal Energies
-1892.389111
Eh
Sum of electronic and thermal Enthalpies
-1892.387929
Eh
Sum of electronic and thermal Free Energies
-1892.526719
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-913.4022
44.8019
49.5091
56.3351
58.2650
84.4058
87.4016
92.3863
94.9405
104.7129
107.3730
113.2499
116.1853
123.1348
130.9877
139.5690
157.2861
159.9157
181.7501
185.4125
201.8964
208.1498
210.3200
217.8164
221.8982
225.4517
235.1076
238.4932
246.4755
250.2803
257.2723
260.0913
267.0487
273.0150
278.8434
295.9228
297.2247
313.5306
329.0770
336.0193
359.0356
366.6632
377.5728
383.9909
388.0447
390.4826
394.2848
418.2291
422.1971
432.4415
439.2439
468.7291
472.5450
493.8591
518.1031
530.2227
535.5377
547.8066
569.7977
590.5315
612.2337
618.8973
626.9746
630.3417
651.5465
653.4937
656.6557
700.3848
702.3531
711.0844
759.0842
769.5345
795.9281
826.6194
827.9119
840.2237
860.2251
899.5585
903.7827
907.5375
910.9518
911.2288
912.8106
914.9462
915.7865
916.7612
958.5544
964.0305
964.9233
966.3300
967.5920
969.8741
978.0110
981.3446
983.7282
997.3410
1000.7458
1018.8184
1023.0364
1046.2742
1048.9570
1053.9597
1085.9545
1109.2579
1113.0343
1118.5647
1124.6083
1131.1200
1137.3251
1142.6147
1164.0305
1165.7769
1170.7053
1171.8049
1175.6331
1176.4717
1193.4413
1202.2345
1216.7546
1228.4783
1250.7576
1253.6544
1266.0352
1270.2115
1282.2044
1285.7521
1294.5930
1303.6802
1306.2321
1311.8439
1318.2843
1325.7611
1345.4834
1367.4630
1367.8181
1369.5403
1374.3846
1375.7329
1381.6892
1383.2677
1389.5327
1390.4039
1393.5679
1408.5708
1418.4649
1432.6529
1433.7448
1434.5519
1437.5664
1438.0889
1439.9678
1444.2996
1447.5181
1449.4604
1451.3840
1452.9310
1453.8750
1456.1201
1457.7855
1461.7916
1463.4901
1468.3614
1471.7062
1472.2281
1515.1661
1539.4246
1630.6304
1652.9892
1661.6701
1901.1243
1957.7894
2933.4192
2940.1172
2966.7190
2974.2098
3007.7005
3012.2253
3012.8351
3013.7038
3015.1905
3016.3160
3017.0180
3019.6525
3022.6014
3024.6977
3036.1796
3036.2882
3047.1467
3079.6258
3088.3664
3091.0174
3094.1043
3096.0059
3096.1487
3096.2591
3097.9648
3098.2300
3100.1991
3106.2275
3108.6519
3113.3088
3114.6378
3116.5799
3118.2358
3119.5850
3126.0808
3127.7348
3159.9025
3161.1191
3173.8331
3177.2288
3194.0808
3572.3533
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.0379
0.8802
3.1190
3.8283
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-183.5837
-203.0277
-213.5048
-10.9525
2.2370
2.7850
Report data
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