GENERAL INFO
Title:
000110120
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89112
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 20 N 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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-599.212464924
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.9885
-0.2526
0.3861
4.0151
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-50.7469
-64.8452
-87.9629
-1.3357
1.4909
-1.1948
JOB
|
Energies
Energy
Value
Units
SCF Done:
-599.212447815
Eh
Zero-point correction
0.304300
Eh
Thermal correction to Energy
0.320606
Eh
Thermal correction to Enthalpy
0.321550
Eh
Thermal correction to Gibbs Free Energy
0.261075
Eh
Sum of electronic and zero-point Energies
-598.908147
Eh
Sum of electronic and thermal Energies
-598.891842
Eh
Sum of electronic and thermal Enthalpies
-598.890897
Eh
Sum of electronic and thermal Free Energies
-598.951373
Eh
IR spectrum
Selected frequency:
.... select ....
Base
40.5751
61.5563
72.3577
87.3522
92.0052
110.6991
178.0486
186.4722
205.1686
210.7298
224.6853
249.9313
265.5776
280.5537
299.9418
319.8393
337.5209
361.8476
426.6043
445.1717
470.0482
551.3303
556.4945
573.0767
599.8153
655.6391
668.4590
692.2171
757.7697
779.4349
818.1964
821.6224
866.7359
904.0841
930.3696
942.7265
945.3339
966.6464
985.9025
990.2610
1003.3997
1028.4893
1047.1038
1058.6789
1078.1851
1098.9715
1109.5939
1133.9644
1155.4277
1158.8208
1201.2098
1213.0129
1264.2703
1278.0839
1297.1683
1324.6868
1349.5625
1380.5277
1387.3395
1398.6431
1404.2489
1404.9373
1409.3472
1436.4765
1448.0417
1459.3542
1461.3131
1466.4354
1468.6734
1472.0531
1473.2968
1475.2786
1479.7201
1482.5026
1488.0498
1501.7486
1559.8112
1613.2347
1620.7103
2982.5493
2986.3580
2995.9910
2996.3868
3004.6171
3041.7126
3066.5897
3069.8424
3091.7576
3097.6598
3101.1865
3101.8697
3102.8227
3105.4290
3108.5870
3116.1697
3121.2501
3141.6320
3147.5415
3167.3413
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.6374
0.2566
-0.5016
3.6808
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-51.2652
-64.9475
-87.8782
1.0999
-1.5587
-1.7130
Report data
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