GENERAL INFO
Title:
000054380
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34808
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 15 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:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-368.038092517
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4897
0.6139
0.8223
1.1370
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-55.1406
-54.0341
-58.1926
0.6155
-0.5959
-1.6327
JOB
|
Energies
Energy
Value
Units
SCF Done:
-368.038086455
Eh
Zero-point correction
0.215562
Eh
Thermal correction to Energy
0.224976
Eh
Thermal correction to Enthalpy
0.225921
Eh
Thermal correction to Gibbs Free Energy
0.180863
Eh
Sum of electronic and zero-point Energies
-367.822525
Eh
Sum of electronic and thermal Energies
-367.813110
Eh
Sum of electronic and thermal Enthalpies
-367.812166
Eh
Sum of electronic and thermal Free Energies
-367.857223
Eh
IR spectrum
Selected frequency:
.... select ....
Base
43.0469
81.7360
152.6916
169.2726
231.7563
270.8405
332.0534
356.8058
458.0881
497.4845
576.9452
622.0051
643.7789
744.5632
780.1964
809.4625
823.8403
851.0371
875.8536
905.3518
950.5472
968.0346
972.6756
1008.8862
1023.4057
1032.7030
1065.8270
1078.3348
1082.0095
1104.7420
1148.9468
1162.4009
1176.7991
1186.1504
1202.7093
1269.8849
1274.4482
1298.9740
1309.1305
1317.0027
1337.1756
1345.2814
1366.2337
1377.1791
1451.6024
1457.9313
1461.0583
1470.4800
1471.4942
1481.7096
1484.2371
2850.5375
2969.6910
2984.6018
2987.7504
3002.3457
3037.2057
3037.7128
3065.4639
3066.2423
3075.5739
3095.0440
3122.9462
3139.9885
3196.4025
3424.2572
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4969
-0.5769
-0.8443
1.1369
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-55.2556
-53.8729
-58.4039
-0.5445
0.6806
-1.4625
Report data
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