GENERAL INFO
Title:
000064498
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39989
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 19 N 1 O 1
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:
-597.886639181
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.1018
-3.4236
0.6290
4.0663
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-88.9888
-86.6201
-84.3956
11.7055
-1.0972
0.4325
JOB
|
Energies
Energy
Value
Units
SCF Done:
-597.886832103
Eh
Zero-point correction
0.292332
Eh
Thermal correction to Energy
0.304469
Eh
Thermal correction to Enthalpy
0.305413
Eh
Thermal correction to Gibbs Free Energy
0.253925
Eh
Sum of electronic and zero-point Energies
-597.594500
Eh
Sum of electronic and thermal Energies
-597.582363
Eh
Sum of electronic and thermal Enthalpies
-597.581419
Eh
Sum of electronic and thermal Free Energies
-597.632907
Eh
IR spectrum
Selected frequency:
.... select ....
Base
35.5794
77.9551
96.6927
99.9503
211.0257
261.9866
285.1872
311.8389
356.8345
367.9438
414.6585
424.1686
431.1131
435.9903
515.7801
528.3778
588.0087
611.1507
629.2972
650.2276
672.9636
754.0954
797.5012
807.9864
813.2387
868.1800
871.4489
900.5570
913.6395
920.1527
949.1283
966.0799
980.0268
984.8064
1019.5541
1039.1301
1041.3389
1048.9263
1069.4268
1074.0850
1097.2083
1100.2804
1105.4591
1111.0302
1114.9405
1121.7530
1178.2981
1209.5274
1238.3446
1258.6626
1273.1387
1288.5274
1294.2713
1298.0264
1306.6958
1318.2420
1323.0445
1326.0458
1338.3238
1343.3107
1352.4744
1357.4056
1365.6792
1372.1285
1385.3735
1450.1720
1455.9024
1459.2792
1460.3832
1467.3922
1470.0853
1478.6257
1486.6793
1614.6162
2951.0777
2961.3368
2965.1073
2966.5336
2968.9711
2989.5174
2992.7721
2994.0862
3002.7710
3004.2557
3010.3933
3018.7462
3022.0797
3024.3560
3027.2975
3030.6966
3093.8308
3097.6767
3550.0614
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.0027
-3.5303
0.2481
4.0664
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-88.2336
-87.5673
-84.3236
11.8218
0.1920
-0.1351
Report data
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