GENERAL INFO
Title:
000117259
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89648
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 20 N 2 O 3
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:
-879.562114247
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.3595
-3.4581
1.2831
4.3786
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.0179
-112.5259
-113.6500
-15.3036
17.6328
0.4706
JOB
|
Energies
Energy
Value
Units
SCF Done:
-879.562110918
Eh
Zero-point correction
0.323622
Eh
Thermal correction to Energy
0.342748
Eh
Thermal correction to Enthalpy
0.343692
Eh
Thermal correction to Gibbs Free Energy
0.272216
Eh
Sum of electronic and zero-point Energies
-879.238489
Eh
Sum of electronic and thermal Energies
-879.219363
Eh
Sum of electronic and thermal Enthalpies
-879.218419
Eh
Sum of electronic and thermal Free Energies
-879.289895
Eh
IR spectrum
Selected frequency:
.... select ....
Base
1.2456
25.5669
41.8283
43.8164
71.5300
97.0160
140.8647
157.7787
161.0830
190.3615
220.4317
231.0025
259.0638
288.6009
306.1022
313.0651
324.0844
329.9002
358.2093
374.1351
403.9327
410.2785
410.7319
415.3754
455.4925
472.5401
513.7801
524.4937
543.4896
572.3390
625.0958
638.3501
701.8562
709.4679
716.9791
773.8194
788.2414
793.3158
828.1532
847.1319
852.4866
869.7734
894.4611
900.6093
930.7304
956.1218
979.4014
981.0401
988.4073
998.2826
999.6685
1041.2934
1063.9061
1087.2636
1098.0376
1106.0555
1107.8587
1139.7808
1144.5464
1153.4992
1180.1443
1200.6723
1215.0999
1217.0482
1235.4941
1255.7274
1272.9656
1277.2351
1294.5812
1299.7704
1307.6470
1319.5971
1332.2781
1339.9911
1355.2444
1360.9720
1387.5881
1390.5853
1393.8369
1422.2799
1457.5839
1459.2197
1465.5331
1471.6015
1477.3260
1484.3086
1499.1591
1519.8176
1601.4885
1632.1822
1640.4112
2923.6200
2959.1244
2970.4905
2975.8101
2977.8741
2980.9506
3028.6417
3041.1624
3047.5587
3057.6667
3072.0389
3075.4644
3105.2865
3130.0800
3164.4031
3196.0020
3525.2247
3544.9052
3550.9880
3585.1193
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.4041
3.4197
1.3027
4.3785
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.0213
-112.0638
-113.9670
-15.9257
-17.8844
-0.4070
Report data
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