GENERAL INFO
Title:
02
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/192771
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Artus Suarez, Lluis
Formula:
C17H37FeNOP2
Calculation type:
Geometry optimization Minimum
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:
-1605.65355412
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0001
-3.0419
-1.2322
3.2820
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-136.3449
-172.2388
-162.7665
0.0009
-0.0006
-4.3374
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1605.65355412
Eh
Zero-point correction
0.512888
Eh
Thermal correction to Energy
0.557214
Eh
Thermal correction to Enthalpy
0.558396
Eh
Thermal correction to Gibbs Free Energy
0.435639
Eh
Sum of electronic and zero-point Energies
-1605.140666
Eh
Sum of electronic and thermal Energies
-1605.096340
Eh
Sum of electronic and thermal Enthalpies
-1605.095158
Eh
Sum of electronic and thermal Free Energies
-1605.217916
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.9609
23.2232
67.9059
72.1006
76.7015
84.9971
97.4843
108.0760
109.5052
117.1221
138.8396
146.2078
149.4642
167.8652
175.2368
184.2213
214.7942
216.1360
220.6557
228.8023
234.5986
236.8472
247.3718
247.9185
252.8630
266.1398
267.2722
272.5619
279.2071
297.8362
298.2183
306.0818
309.5782
341.7446
349.0867
379.4331
381.0854
382.6584
390.2387
426.3771
431.7297
452.1370
462.7783
467.8378
512.7590
521.6542
545.1156
592.9275
605.5251
625.8913
631.1995
648.2491
650.4807
696.1366
715.4242
729.9805
737.1302
783.2461
813.2977
900.6181
900.9578
906.5827
906.6482
908.9710
909.1488
916.0745
916.4432
952.7726
957.5755
963.5489
964.8660
966.2335
967.1123
977.7817
1010.7264
1014.7233
1020.4091
1042.8190
1046.8797
1100.6647
1116.0588
1117.2553
1126.5544
1130.2058
1132.3077
1156.8184
1170.2659
1170.8270
1174.9397
1176.1258
1186.7382
1189.0731
1217.4562
1244.3019
1247.0408
1259.5433
1261.3800
1275.8045
1281.0949
1302.9409
1303.3748
1311.1392
1311.9037
1334.5664
1366.9030
1367.4627
1372.4061
1374.3466
1375.2837
1379.2368
1380.2340
1390.9751
1391.4615
1406.5703
1408.5896
1435.2086
1435.9332
1437.2311
1437.8295
1439.7243
1440.9210
1444.9749
1445.8860
1450.0628
1451.9802
1452.6890
1454.4535
1454.8115
1458.5067
1458.7034
1460.9477
1463.6310
1464.3420
1934.1574
2007.2908
2915.4948
2916.7386
2963.7078
2967.0659
3012.9654
3013.9194
3015.6260
3015.7575
3016.5138
3016.5846
3017.9613
3018.6051
3025.8398
3025.9801
3031.3728
3031.3906
3039.8804
3040.2502
3092.4891
3093.3217
3096.5274
3096.7804
3096.9254
3097.4235
3100.4690
3100.5723
3102.5204
3102.5613
3108.8636
3108.8761
3114.3523
3114.5454
3119.4898
3119.8350
3138.8421
3138.8762
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0001
-3.0419
-1.2322
3.2820
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-136.3449
-172.2388
-162.7665
0.0009
-0.0006
-4.3374
Report data
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