GENERAL INFO
Title:
000054378
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34810
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:
-368.045592618
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3136
-0.9296
-0.9199
1.3449
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-56.4210
-59.2286
-55.0634
-3.8312
-2.8885
-1.3040
JOB
|
Energies
Energy
Value
Units
SCF Done:
-368.045591987
Eh
Zero-point correction
0.216907
Eh
Thermal correction to Energy
0.225833
Eh
Thermal correction to Enthalpy
0.226777
Eh
Thermal correction to Gibbs Free Energy
0.184002
Eh
Sum of electronic and zero-point Energies
-367.828685
Eh
Sum of electronic and thermal Energies
-367.819759
Eh
Sum of electronic and thermal Enthalpies
-367.818815
Eh
Sum of electronic and thermal Free Energies
-367.861590
Eh
IR spectrum
Selected frequency:
.... select ....
Base
114.8741
169.1219
216.1978
238.5401
281.9145
311.8506
346.1531
360.9838
369.0673
476.5297
497.4668
554.2992
683.7491
729.5092
776.9491
816.0438
826.7246
861.6756
871.6887
907.2738
914.0209
957.6549
993.1385
1023.3347
1037.5502
1041.1697
1062.7715
1097.2045
1104.3761
1118.8838
1147.2510
1171.4569
1199.3034
1216.5931
1221.9067
1250.3051
1263.0232
1284.3052
1317.6659
1331.0926
1341.9845
1347.6991
1360.6093
1367.6082
1395.2635
1457.3352
1461.4691
1462.3082
1469.9900
1472.8437
1635.2007
2955.2047
2957.5909
2962.4526
2969.2318
2982.4439
3012.5410
3018.5748
3025.1623
3032.9847
3073.3209
3079.0420
3096.2822
3183.1657
3401.5800
3525.7665
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2941
0.9300
0.9260
1.3449
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-56.2718
-59.2771
-55.1251
3.7585
2.8921
-1.3714
Report data
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