GENERAL INFO
Title:
000112880
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87849
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 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:
-481.046986814
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0677
-1.2280
0.5119
1.7059
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-64.4857
-70.1549
-71.9525
4.2651
0.0575
0.1776
JOB
|
Energies
Energy
Value
Units
SCF Done:
-481.046954381
Eh
Zero-point correction
0.213117
Eh
Thermal correction to Energy
0.222586
Eh
Thermal correction to Enthalpy
0.223530
Eh
Thermal correction to Gibbs Free Energy
0.178869
Eh
Sum of electronic and zero-point Energies
-480.833838
Eh
Sum of electronic and thermal Energies
-480.824368
Eh
Sum of electronic and thermal Enthalpies
-480.823424
Eh
Sum of electronic and thermal Free Energies
-480.868085
Eh
IR spectrum
Selected frequency:
.... select ....
Base
101.1749
143.8432
173.3222
182.9745
301.4297
346.0330
376.0769
406.8546
418.0181
517.8505
527.7797
565.5230
584.1392
598.3228
678.5235
713.4323
760.1100
775.5895
808.4270
819.1231
837.2858
876.6981
886.3517
903.3023
919.0084
940.7098
960.4227
975.7520
983.3204
1014.4570
1029.1020
1052.3113
1079.5986
1090.3693
1121.4912
1152.4653
1159.8647
1167.3237
1169.7176
1180.3949
1204.4904
1232.8254
1256.4225
1268.9037
1273.3316
1281.7710
1308.3036
1375.9365
1399.4057
1447.4693
1456.5347
1461.2232
1485.5677
1598.5806
1621.3590
1635.3939
2996.5148
3004.9308
3039.0870
3070.0909
3076.0612
3082.1518
3102.8468
3117.3102
3125.6044
3138.1971
3156.8271
3452.2572
3579.5266
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0633
1.2067
-0.5682
1.7058
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-64.7181
-70.1992
-71.9707
-4.1034
0.1038
0.0887
Report data
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