GENERAL INFO
Title:
Sys1_T2
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/17856
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Fianchini, Mauro
Formula:
C26H20N3O2P
Calculation type:
Single point Minimum
Method(s):
RM062X - Grimme-D3
Temperature
373.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
1,4-Dioxane
Eps= 2.079130
Eps(inf)= 1.922800
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1658.78156460
Eh
Zero-point correction
0.403806
Eh
Thermal correction to Energy
0.442850
Eh
Thermal correction to Enthalpy
0.444032
Eh
Thermal correction to Gibbs Free Energy
0.326220
Eh
Sum of electronic and zero-point Energies
-1658.377758
Eh
Sum of electronic and thermal Energies
-1658.338714
Eh
Sum of electronic and thermal Enthalpies
-1658.337533
Eh
Sum of electronic and thermal Free Energies
-1658.455345
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-109.6902
25.9677
39.4722
42.7082
52.9372
60.8420
70.5830
86.4781
94.5640
104.3271
112.0734
122.0189
137.1613
147.8001
170.6515
186.6556
194.8839
220.8588
246.4351
260.2850
264.9671
293.2216
321.3877
332.6714
349.5011
400.5918
405.8157
409.8591
418.1769
432.1796
437.7710
446.1681
458.2715
486.6240
500.2571
512.9106
519.4677
541.9241
566.7691
575.1821
591.2486
607.0140
612.8786
629.9842
630.5213
632.9455
679.7269
708.0177
714.5120
716.7254
725.9100
730.7286
759.5857
762.1123
776.4076
782.1157
784.1607
785.7060
802.6764
819.5437
855.4108
879.9706
904.3996
907.6350
917.7635
957.5230
966.5829
982.7027
984.0157
999.0995
1012.5274
1017.3131
1019.9606
1022.0010
1023.1349
1027.3389
1032.9640
1033.8150
1035.9115
1063.5286
1064.8538
1069.2871
1071.6086
1072.3382
1091.9281
1111.1930
1121.2682
1130.3793
1132.5794
1147.2041
1161.1325
1163.2701
1176.1251
1180.8267
1182.7190
1187.8564
1224.0135
1252.0415
1262.2045
1267.8920
1296.7687
1300.5706
1308.7709
1311.6114
1320.7857
1326.5704
1352.0684
1360.2222
1363.8329
1406.2135
1468.3004
1477.7067
1480.7774
1481.3526
1487.9264
1500.5053
1515.9758
1525.3015
1531.3041
1532.2289
1552.5389
1642.3393
1646.9451
1655.0879
1656.3849
1663.1800
1664.3375
1668.1389
1679.4835
1858.3832
3086.6769
3155.1264
3202.0086
3203.7630
3204.5633
3205.8514
3208.9945
3209.4501
3213.4925
3217.4692
3217.8456
3218.7055
3221.0967
3226.3388
3227.6064
3228.3736
3231.0058
3235.3647
3236.3449
3247.5379
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9443
-1.3031
3.0515
3.4499
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-163.7811
-171.2423
-196.4841
-1.6401
-2.3474
7.8634
Report data
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