GENERAL INFO
Title:
000053737
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35149
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 16 N 2 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:
-650.742881322
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.1734
0.7854
-0.0218
1.4122
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-71.4074
-84.0232
-92.4991
3.1177
0.0218
-0.1966
JOB
|
Energies
Energy
Value
Units
SCF Done:
-650.742880199
Eh
Zero-point correction
0.257310
Eh
Thermal correction to Energy
0.272633
Eh
Thermal correction to Enthalpy
0.273578
Eh
Thermal correction to Gibbs Free Energy
0.214237
Eh
Sum of electronic and zero-point Energies
-650.485570
Eh
Sum of electronic and thermal Energies
-650.470247
Eh
Sum of electronic and thermal Enthalpies
-650.469303
Eh
Sum of electronic and thermal Free Energies
-650.528643
Eh
IR spectrum
Selected frequency:
.... select ....
Base
46.4694
55.1182
59.3906
84.7718
97.6581
112.0381
138.3136
169.7470
191.9748
241.4694
244.2488
260.2917
276.2920
284.7922
326.0044
370.5960
458.3522
460.2668
503.5070
538.6117
554.1506
614.4591
639.5458
661.7305
714.7017
735.3603
736.8168
759.4520
818.6589
841.3035
869.5918
877.8799
917.7924
930.6774
953.3034
974.6369
985.8430
1003.4841
1022.0454
1029.2142
1042.1865
1053.6676
1082.8728
1088.3988
1157.5502
1182.6772
1196.4309
1201.7216
1221.1627
1285.9764
1301.3481
1311.7288
1316.2417
1375.8967
1389.0885
1394.6099
1403.1332
1413.3150
1460.2785
1463.2933
1474.5915
1475.4886
1478.5361
1479.3964
1480.1982
1490.9480
1501.4516
1532.4856
1594.1500
1634.5588
1676.0371
2950.9519
2964.5753
2967.9247
3000.8020
3017.7362
3027.8001
3034.4712
3039.4747
3047.2551
3077.0011
3083.9446
3087.6225
3098.3131
3111.7796
3148.6131
3567.9878
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.1795
0.7766
0.0010
1.4122
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-71.5134
-83.9620
-92.5042
-3.2278
-0.0136
-0.0313
Report data
This HTML file