GENERAL INFO
Title:
000064839
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38841
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 17 N 1 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:
-709.866844701
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4668
-3.7011
-3.5774
5.1685
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-77.0323
-101.7215
-87.7781
-4.0046
-0.6119
-4.2296
JOB
|
Energies
Energy
Value
Units
SCF Done:
-709.866933058
Eh
Zero-point correction
0.275621
Eh
Thermal correction to Energy
0.290939
Eh
Thermal correction to Enthalpy
0.291883
Eh
Thermal correction to Gibbs Free Energy
0.231283
Eh
Sum of electronic and zero-point Energies
-709.591312
Eh
Sum of electronic and thermal Energies
-709.575994
Eh
Sum of electronic and thermal Enthalpies
-709.575050
Eh
Sum of electronic and thermal Free Energies
-709.635650
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.3960
33.1372
52.9468
69.1877
89.9936
132.3743
142.0008
183.2542
214.9598
229.8354
242.5286
278.3094
288.8628
356.9569
367.0812
425.6510
456.6008
512.2649
523.7522
552.4409
561.5178
577.2302
584.6432
678.0731
725.2392
743.6410
752.3924
776.8270
793.3927
840.1093
850.2904
861.9448
864.7642
912.8038
918.4049
929.9379
951.8104
971.4702
988.6301
999.3918
1040.2250
1055.1727
1070.5806
1079.8308
1115.0227
1141.7096
1153.7090
1159.4793
1164.2095
1170.7475
1180.4342
1214.5435
1217.8071
1237.0875
1241.5611
1253.6046
1279.0932
1302.7704
1311.0909
1313.1913
1329.5680
1335.5090
1339.5484
1393.1153
1395.4200
1436.5581
1447.0748
1464.3539
1470.5764
1475.6572
1489.2444
1494.1034
1497.4686
1579.9860
1600.8843
1615.6439
2957.9000
2970.8574
2986.3733
3008.8680
3009.3438
3015.6482
3035.8389
3040.6330
3063.7234
3077.7409
3081.8506
3091.1197
3107.6558
3125.2069
3141.3029
3164.3457
3579.4223
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4961
-4.9178
-1.5116
5.1687
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-77.2372
-94.7784
-94.8936
1.7023
3.1804
-8.4080
Report data
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