GENERAL INFO
Title:
Adduct_urea_ON
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193288
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Artus Suarez, Lluis
Formula:
C18H41FeN3O2P2
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:
-1830.87583648
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.0837
-1.0627
2.0516
3.1113
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-164.2106
-186.7936
-192.5143
-8.1881
-2.3567
-15.6790
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1830.87583648
Eh
Zero-point correction
0.582110
Eh
Thermal correction to Energy
0.633268
Eh
Thermal correction to Enthalpy
0.634449
Eh
Thermal correction to Gibbs Free Energy
0.498386
Eh
Sum of electronic and zero-point Energies
-1830.293726
Eh
Sum of electronic and thermal Energies
-1830.242569
Eh
Sum of electronic and thermal Enthalpies
-1830.241387
Eh
Sum of electronic and thermal Free Energies
-1830.377450
Eh
IR spectrum
Selected frequency:
.... select ....
Base
34.6933
44.4648
46.3066
48.3218
67.9451
77.0523
80.9678
93.4470
98.7948
103.6429
113.4111
120.3289
132.6861
143.5547
150.1466
168.8958
172.0569
182.8970
185.2488
198.2094
206.5684
211.9573
220.0892
227.8974
235.5084
245.7104
250.0585
252.5344
264.0143
267.2557
275.6799
285.9688
288.6013
293.3297
295.6981
298.5071
304.3130
310.9806
328.1108
359.5976
366.7690
380.7473
382.5080
385.3323
388.7349
398.2161
422.6855
432.2967
441.5926
468.2412
470.2481
503.9455
514.5522
532.8236
576.5243
586.8043
592.5157
606.4275
627.8442
633.9605
642.4174
653.4057
655.4497
694.9015
696.9410
708.7477
741.1852
782.7779
795.4600
818.8087
834.0113
904.0066
910.1560
910.7500
912.2272
912.3584
915.1929
919.0612
920.6444
952.5901
962.3376
964.1971
966.3089
966.8640
974.6176
984.2144
988.7412
1014.3916
1021.7076
1023.5151
1047.6635
1053.3200
1089.7587
1096.0322
1111.6303
1120.2441
1121.6644
1125.0874
1131.6403
1148.4961
1151.6245
1172.7059
1173.3986
1176.6569
1176.8014
1193.6118
1226.6946
1252.1229
1254.7511
1256.9200
1261.8844
1266.3512
1283.6244
1287.1361
1308.1517
1309.7924
1312.3309
1319.6476
1332.4704
1342.7969
1368.0590
1370.0862
1372.9663
1374.6693
1382.8245
1385.0275
1385.5890
1390.6700
1391.9943
1413.2346
1418.8231
1435.2668
1435.4879
1438.8182
1440.3958
1440.4962
1442.3966
1448.3138
1449.1022
1451.9217
1452.8962
1455.8871
1457.7504
1458.6314
1460.7034
1461.4672
1463.2144
1465.1705
1466.5598
1470.0605
1517.6318
1589.8738
1659.8879
1833.4110
1965.7952
2995.1740
2999.9658
3013.4221
3013.9296
3014.5749
3015.7517
3018.7275
3018.9904
3024.3738
3024.8171
3029.5595
3033.4046
3033.6748
3033.9905
3037.5288
3041.5933
3064.3177
3071.5057
3093.3032
3093.5327
3094.0809
3095.5396
3096.2902
3097.0654
3099.3854
3102.1430
3102.9617
3103.9248
3107.2586
3109.3672
3112.4635
3115.7104
3119.6976
3121.6356
3127.4715
3130.2017
3220.4205
3562.9187
3569.4575
3690.4975
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.0837
-1.0627
2.0516
3.1113
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-164.2106
-186.7936
-192.5143
-8.1881
-2.3567
-15.6790
Report data
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