GENERAL INFO
Title:
000117338
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89592
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 15 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:
-443.232078119
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2119
-2.0612
-0.2158
2.0833
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-63.7924
-59.5098
-61.4969
2.3515
-0.0180
0.3785
JOB
|
Energies
Energy
Value
Units
SCF Done:
-443.232077975
Eh
Zero-point correction
0.216877
Eh
Thermal correction to Energy
0.228324
Eh
Thermal correction to Enthalpy
0.229268
Eh
Thermal correction to Gibbs Free Energy
0.180819
Eh
Sum of electronic and zero-point Energies
-443.015201
Eh
Sum of electronic and thermal Energies
-443.003754
Eh
Sum of electronic and thermal Enthalpies
-443.002810
Eh
Sum of electronic and thermal Free Energies
-443.051259
Eh
IR spectrum
Selected frequency:
.... select ....
Base
80.2829
115.6371
137.1477
151.3949
190.8682
215.3087
238.3493
250.7805
282.3235
313.4595
327.0843
422.5048
435.3140
446.0857
476.0649
496.1035
584.9180
600.9491
761.1068
784.9928
835.5856
881.0960
915.9248
920.2616
932.7081
972.1943
995.4928
1032.3964
1048.2777
1049.0246
1083.4814
1144.3367
1172.4689
1173.7052
1207.6320
1231.6215
1261.0372
1292.0978
1322.9356
1356.6578
1372.1172
1388.0217
1390.6193
1391.6028
1439.1973
1453.4972
1456.2715
1459.4260
1461.2339
1467.3097
1469.1382
1477.4396
1485.7311
1646.0676
2975.3138
2978.8144
2982.1502
2987.0329
2989.8962
2997.5839
3049.8843
3074.4822
3079.4230
3080.1936
3088.0289
3089.2098
3094.4838
3097.4977
3136.7010
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1706
-2.0666
0.2008
2.0833
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-63.7115
-59.7429
-61.5006
-2.4425
0.0307
-0.2954
Report data
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