GENERAL INFO
Title:
000117394
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89568
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 25 N 3
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-940.084963087
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7618
-0.9151
-0.4506
1.2731
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-160.2910
-136.5009
-130.5136
-2.1585
-3.2145
0.6715
JOB
|
Energies
Energy
Value
Units
SCF Done:
-940.085061137
Eh
Zero-point correction
0.410283
Eh
Thermal correction to Energy
0.430316
Eh
Thermal correction to Enthalpy
0.431260
Eh
Thermal correction to Gibbs Free Energy
0.359711
Eh
Sum of electronic and zero-point Energies
-939.674778
Eh
Sum of electronic and thermal Energies
-939.654745
Eh
Sum of electronic and thermal Enthalpies
-939.653801
Eh
Sum of electronic and thermal Free Energies
-939.725350
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.8145
21.0293
27.0109
55.1483
62.0584
79.9566
126.8575
150.1012
157.6242
162.9713
214.7057
241.4838
246.9997
270.7368
285.1637
325.2165
332.7510
363.7237
379.5046
399.3102
409.5174
416.1704
432.5856
443.3788
475.6127
496.2652
500.1004
517.0518
537.0980
558.0682
590.1873
614.1946
626.7464
643.8118
691.1864
717.4746
718.0088
727.1103
748.0342
756.4423
777.1172
814.1943
817.6218
840.3364
844.8746
852.8976
874.0139
906.3399
920.9530
929.7250
935.7024
956.4481
961.3888
964.5971
976.2383
978.0821
1005.7133
1009.9554
1032.1518
1034.6481
1048.6357
1063.5264
1067.0752
1076.6877
1090.5061
1093.2414
1120.1056
1134.1984
1146.2401
1149.0933
1166.7913
1169.8678
1171.7050
1195.7428
1201.1240
1202.4680
1206.2334
1214.4450
1238.6813
1255.3731
1263.2855
1283.4690
1293.4456
1301.0068
1312.6048
1319.0599
1327.4943
1332.4142
1344.4830
1348.1655
1352.3369
1358.7841
1367.0151
1375.7217
1384.4050
1387.2541
1393.7416
1431.4706
1445.9235
1453.2554
1458.0631
1458.6043
1460.1403
1466.5918
1468.0910
1473.4722
1489.1442
1495.8503
1500.5434
1579.3459
1594.0581
1617.8752
1621.0280
2824.7175
2854.1344
2863.9497
2889.0940
2907.7488
2918.8931
2959.1830
2993.2489
3027.5120
3030.9113
3037.6170
3044.0844
3056.0772
3072.1121
3089.6167
3104.8687
3109.7959
3121.4305
3128.0558
3133.5987
3149.1930
3159.2243
3159.6789
3170.3082
3546.1861
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7665
-0.8608
0.5380
1.2720
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-160.3669
-131.5503
-135.4477
-3.6728
0.2037
2.4226
Report data
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