GENERAL INFO
Title:
000283197
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/180366
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C9H17NO
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:
-482.479458932
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3470
0.5728
1.5026
1.6451
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-67.0744
-73.9249
-66.4393
-9.5248
-1.7535
1.2102
JOB
|
Energies
Energy
Value
Units
SCF Done:
-482.479482930
Eh
Zero-point correction
0.250711
Eh
Thermal correction to Energy
0.261094
Eh
Thermal correction to Enthalpy
0.262038
Eh
Thermal correction to Gibbs Free Energy
0.215710
Eh
Sum of electronic and zero-point Energies
-482.228772
Eh
Sum of electronic and thermal Energies
-482.218389
Eh
Sum of electronic and thermal Enthalpies
-482.217445
Eh
Sum of electronic and thermal Free Energies
-482.263773
Eh
IR spectrum
Selected frequency:
.... select ....
Base
86.8358
120.4247
192.1040
226.9147
244.5004
311.3624
319.6856
326.4077
344.4118
363.3291
412.0526
445.8705
468.9473
495.3344
531.0712
596.0785
670.8009
763.0565
830.5252
842.3194
856.7898
863.6970
894.3891
917.7843
963.9134
990.9295
996.6313
1013.5745
1034.3052
1047.6934
1074.8728
1086.8535
1101.5868
1120.8094
1132.5887
1152.7941
1169.2962
1190.4704
1216.0344
1220.7136
1254.9636
1268.1999
1269.3722
1294.5207
1301.2730
1306.1783
1311.6649
1328.3481
1338.7324
1339.9813
1345.2147
1349.3652
1357.2791
1393.9317
1441.9968
1453.8558
1458.1044
1459.8249
1465.6844
1466.8519
1473.8983
2913.1669
2919.3607
2939.6790
2955.7759
2959.0662
2962.6581
2968.9669
2972.8023
2979.5910
3019.3976
3028.2234
3029.2463
3045.5205
3047.6865
3050.4104
3393.3422
3547.3481
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3396
0.5931
1.4964
1.6451
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-66.9598
-73.9644
-66.5071
-9.4992
-1.6090
1.2809
Report data
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