GENERAL INFO
Title:
000109134
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85541
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 18 N 2 O 2
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:
-726.992633741
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
9.2155
5.3321
-0.8225
10.6786
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.1000
-89.5251
-98.1433
-17.0843
3.1280
1.7869
JOB
|
Energies
Energy
Value
Units
SCF Done:
-726.992611824
Eh
Zero-point correction
0.282112
Eh
Thermal correction to Energy
0.299496
Eh
Thermal correction to Enthalpy
0.300440
Eh
Thermal correction to Gibbs Free Energy
0.236550
Eh
Sum of electronic and zero-point Energies
-726.710500
Eh
Sum of electronic and thermal Energies
-726.693116
Eh
Sum of electronic and thermal Enthalpies
-726.692171
Eh
Sum of electronic and thermal Free Energies
-726.756062
Eh
IR spectrum
Selected frequency:
.... select ....
Base
34.9798
55.1163
58.0109
75.3792
85.9799
103.9929
127.6934
158.8245
175.2918
181.0627
195.0320
208.4665
218.9340
231.6295
289.4148
303.8189
318.1037
343.7004
382.7766
422.6670
449.3111
474.8285
477.6079
524.3608
546.3557
639.3281
642.3041
675.7009
725.8272
768.3360
783.3492
786.6607
807.7791
809.0853
824.5954
826.6523
874.8609
923.8732
953.8192
982.0868
1017.2767
1018.6797
1073.3570
1076.9382
1086.4335
1094.1247
1094.8678
1145.4872
1156.0536
1182.2168
1200.1545
1203.0856
1249.0506
1267.4123
1280.5986
1289.9565
1296.5708
1340.9506
1349.6741
1353.7419
1381.7526
1387.1262
1390.7604
1392.8979
1402.9379
1452.7594
1461.3125
1466.1360
1468.7571
1477.4178
1481.5144
1482.5696
1493.3671
1494.2786
1501.5911
1520.1221
1543.6304
1617.0699
2985.4140
2986.2371
2986.3699
2992.7145
2996.5584
3003.7746
3044.9345
3052.4327
3077.8911
3083.2260
3083.5471
3089.6328
3093.4771
3094.9312
3107.8754
3135.4608
3172.0540
3186.0849
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-9.2541
5.3068
0.4840
10.6787
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.4363
-90.5488
-97.7918
18.3336
1.9717
-0.3048
Report data
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