GENERAL INFO
Title:
000124759
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90597
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 12 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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-404.112793430
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.5898
-0.0677
-0.1949
4.5945
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-15.2786
-42.8163
-61.0316
-0.0513
-0.4604
0.6199
JOB
|
Energies
Energy
Value
Units
SCF Done:
-404.112793403
Eh
Zero-point correction
0.189394
Eh
Thermal correction to Energy
0.199049
Eh
Thermal correction to Enthalpy
0.199994
Eh
Thermal correction to Gibbs Free Energy
0.153889
Eh
Sum of electronic and zero-point Energies
-403.923400
Eh
Sum of electronic and thermal Energies
-403.913744
Eh
Sum of electronic and thermal Enthalpies
-403.912800
Eh
Sum of electronic and thermal Free Energies
-403.958905
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.3634
95.7632
169.0765
183.5943
223.9832
283.5064
314.1863
344.7375
393.8134
423.1728
478.5048
510.1362
609.1078
644.8295
683.9127
774.9315
816.5015
842.5245
860.6659
937.8399
969.4832
985.6345
995.4402
1023.0417
1024.7797
1034.4845
1086.4907
1103.0592
1127.2597
1142.7238
1185.0863
1194.1070
1213.5346
1262.2811
1341.3233
1395.0670
1423.2449
1431.8109
1440.8904
1449.7422
1460.5015
1477.3405
1477.8294
1484.3840
1491.9151
1569.4382
1605.0279
1629.9044
3006.5661
3009.6081
3104.4564
3109.1505
3126.7004
3136.1617
3139.0618
3139.7847
3157.8641
3171.1044
3184.2402
3206.4850
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.8647
-0.1338
0.0098
3.8670
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-16.5582
-42.7927
-61.0569
-0.3501
-0.3250
-0.2137
Report data
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