GENERAL INFO
Title:
000106761
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86370
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 13 N 1 O 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:
-480.084230571
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1930
-0.2871
0.7854
0.8582
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-52.5067
-67.8408
-68.4295
-1.7403
-1.4366
-1.1850
JOB
|
Energies
Energy
Value
Units
SCF Done:
-480.084211971
Eh
Zero-point correction
0.200780
Eh
Thermal correction to Energy
0.212072
Eh
Thermal correction to Enthalpy
0.213016
Eh
Thermal correction to Gibbs Free Energy
0.163834
Eh
Sum of electronic and zero-point Energies
-479.883432
Eh
Sum of electronic and thermal Energies
-479.872140
Eh
Sum of electronic and thermal Enthalpies
-479.871196
Eh
Sum of electronic and thermal Free Energies
-479.920378
Eh
IR spectrum
Selected frequency:
.... select ....
Base
32.6546
90.9619
109.2112
198.0974
213.4284
234.9484
253.6985
272.2654
297.2304
322.4284
373.6264
395.1476
409.9644
502.5380
535.3856
556.2018
616.5652
710.1001
755.0694
777.8507
798.8990
845.7433
881.0266
910.8790
961.9098
963.3147
989.1061
1008.2768
1020.0062
1040.1055
1051.3237
1075.9856
1100.7001
1136.8978
1157.4063
1171.4317
1191.8055
1255.0247
1284.9940
1308.8556
1319.6395
1365.0406
1375.2867
1393.6823
1412.1712
1450.4618
1452.0122
1460.8419
1472.5857
1483.4055
1489.7413
1561.7411
1582.0927
2952.1092
2981.0570
2989.6918
3027.9114
3078.1572
3078.8842
3099.1479
3110.1759
3123.8252
3138.7219
3164.5523
3189.8391
3568.3679
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1741
0.2303
-0.8084
0.8584
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-52.6733
-67.8766
-68.3144
2.3469
1.2441
-1.2064
Report data
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