GENERAL INFO
Title:
000064696
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39894
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 21 N 1 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:
-901.549388028
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9821
0.2246
2.8739
3.0454
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-117.1402
-114.7981
-118.1425
-1.5302
3.2483
7.6325
JOB
|
Energies
Energy
Value
Units
SCF Done:
-901.549452824
Eh
Zero-point correction
0.344065
Eh
Thermal correction to Energy
0.362343
Eh
Thermal correction to Enthalpy
0.363287
Eh
Thermal correction to Gibbs Free Energy
0.295564
Eh
Sum of electronic and zero-point Energies
-901.205387
Eh
Sum of electronic and thermal Energies
-901.187110
Eh
Sum of electronic and thermal Enthalpies
-901.186165
Eh
Sum of electronic and thermal Free Energies
-901.253889
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.7170
38.4034
40.9625
57.0801
67.4101
87.4764
113.2911
123.9763
178.0696
182.1042
199.2141
223.4660
278.8076
307.2022
318.0777
322.6508
345.8380
359.3873
402.5342
406.0178
434.9619
469.1484
470.7510
509.4752
543.3596
602.6386
614.7023
679.6270
701.0153
707.5112
713.1565
735.9434
770.0512
777.6716
788.1720
812.8923
834.6636
852.5662
857.2035
861.4006
879.7181
895.2357
919.2768
925.6264
951.9102
960.7391
980.4449
981.6876
983.6174
990.2722
998.2219
998.7977
1020.3046
1029.6528
1032.8804
1034.9755
1058.7555
1082.6144
1101.4571
1112.5346
1142.0422
1152.8318
1156.5540
1165.5879
1172.8325
1191.7743
1193.6958
1201.1547
1212.5528
1229.4469
1248.4554
1261.2058
1263.4615
1276.2686
1289.1458
1315.5735
1320.5669
1323.0346
1333.2506
1337.0715
1345.6044
1353.8967
1364.6440
1373.1870
1386.0460
1391.3470
1443.3339
1457.8473
1464.4271
1467.7270
1472.3171
1482.0575
1485.4149
1592.6245
1611.2296
1632.3834
2980.6575
2983.7640
2989.6283
3012.3838
3023.8206
3027.5056
3029.9940
3035.6751
3044.4737
3050.8413
3063.2824
3069.8082
3093.8672
3101.6827
3116.6417
3127.6084
3140.1783
3152.3205
3164.9144
3406.0146
3560.3121
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0868
-0.8441
-2.7161
3.0448
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-116.7395
-120.2050
-112.8420
2.5118
3.0823
-6.7012
Report data
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