GENERAL INFO
Title:
000105392
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86787
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 13 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:
-404.881189446
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.3625
3.3750
0.5466
4.7954
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-77.6628
-61.9813
-56.6919
11.3907
2.1268
-0.3887
JOB
|
Energies
Energy
Value
Units
SCF Done:
-404.881197451
Eh
Zero-point correction
0.193560
Eh
Thermal correction to Energy
0.205582
Eh
Thermal correction to Enthalpy
0.206527
Eh
Thermal correction to Gibbs Free Energy
0.153285
Eh
Sum of electronic and zero-point Energies
-404.687638
Eh
Sum of electronic and thermal Energies
-404.675615
Eh
Sum of electronic and thermal Enthalpies
-404.674671
Eh
Sum of electronic and thermal Free Energies
-404.727912
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.9071
37.4799
58.1724
100.8466
120.5344
136.7904
185.4268
198.4358
243.8129
312.1157
366.6931
401.2048
421.6666
473.8566
506.7240
556.6236
765.7069
795.5863
801.5359
851.8225
897.4178
922.9327
953.8956
968.9692
975.3827
1003.7965
1028.9277
1047.5780
1068.9040
1113.7522
1149.1989
1186.1933
1195.1004
1240.7123
1266.7142
1286.5312
1290.2326
1292.1202
1315.0355
1331.4905
1344.1200
1388.4641
1454.5930
1459.7960
1464.3858
1475.8634
1484.8210
1645.1472
1687.3668
2171.6750
2960.6024
2965.9705
2973.2305
2979.6403
3023.7804
3025.9105
3040.4358
3063.4155
3072.6320
3077.1910
3085.6087
3103.9090
3123.4854
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.6935
-3.9027
0.7130
4.7952
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-73.6384
-66.6844
-56.9646
13.8424
-3.0355
1.6160
Report data
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