GENERAL INFO
Title:
000058334
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35399
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 17 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:
-407.288189483
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2499
-0.1278
0.7887
0.8372
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-62.7154
-61.9821
-63.4775
-0.5235
-1.1911
-2.0877
JOB
|
Energies
Energy
Value
Units
SCF Done:
-407.288185118
Eh
Zero-point correction
0.242409
Eh
Thermal correction to Energy
0.253388
Eh
Thermal correction to Enthalpy
0.254332
Eh
Thermal correction to Gibbs Free Energy
0.205586
Eh
Sum of electronic and zero-point Energies
-407.045776
Eh
Sum of electronic and thermal Energies
-407.034797
Eh
Sum of electronic and thermal Enthalpies
-407.033853
Eh
Sum of electronic and thermal Free Energies
-407.082599
Eh
IR spectrum
Selected frequency:
.... select ....
Base
38.4362
71.2760
85.7476
166.4258
190.9984
229.7368
241.7175
288.5361
349.5821
374.1650
412.3900
421.0976
505.1335
552.6142
631.7919
659.3113
767.8590
800.4221
824.0136
830.9495
845.2927
881.4304
908.5950
924.8002
934.5662
960.1462
964.6510
993.6880
1030.4368
1042.2565
1080.4385
1093.4856
1102.8120
1122.9951
1128.6311
1158.6876
1173.9618
1175.9675
1185.8916
1208.8889
1268.7388
1279.0254
1287.0326
1298.2924
1311.8128
1327.9697
1338.7815
1358.9519
1371.1979
1388.1595
1445.8709
1448.4984
1461.6841
1462.0511
1462.7764
1478.2208
1479.7693
1482.7025
2849.3394
2965.7914
2972.3349
2979.3763
2988.5770
2989.5613
3043.3507
3058.3879
3061.2896
3068.6159
3069.9317
3071.1776
3093.2015
3133.8900
3148.2500
3179.9397
3420.7774
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2867
-0.3009
0.7270
0.8374
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-62.6424
-61.1366
-64.4720
-0.1824
-1.1372
-1.5508
Report data
This HTML file