GENERAL INFO
Title:
000054419
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34794
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 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:
-823.996659521
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.9586
0.6152
0.6130
2.1425
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-117.5050
-94.3438
-109.5555
8.6888
-2.1765
1.4283
JOB
|
Energies
Energy
Value
Units
SCF Done:
-823.996676944
Eh
Zero-point correction
0.292283
Eh
Thermal correction to Energy
0.308856
Eh
Thermal correction to Enthalpy
0.309800
Eh
Thermal correction to Gibbs Free Energy
0.247227
Eh
Sum of electronic and zero-point Energies
-823.704394
Eh
Sum of electronic and thermal Energies
-823.687821
Eh
Sum of electronic and thermal Enthalpies
-823.686877
Eh
Sum of electronic and thermal Free Energies
-823.749450
Eh
IR spectrum
Selected frequency:
.... select ....
Base
29.4943
34.6447
37.4521
78.8821
127.8629
149.7886
167.2876
184.7654
219.7490
239.8879
283.0189
298.9449
322.3827
329.2921
342.9219
362.7508
387.3625
406.5196
409.2315
451.5194
471.0260
476.9924
501.9130
532.1718
575.1195
614.7046
618.5258
634.6679
704.6108
705.9040
728.2693
747.0923
791.4682
801.4990
807.5366
859.9103
871.2420
896.3116
911.2362
918.0003
923.4102
973.9830
980.0582
984.0851
987.9222
990.5466
1002.4227
1021.6725
1028.3253
1077.7454
1085.7651
1096.5577
1126.3185
1140.5822
1149.8606
1158.9451
1170.4434
1180.9877
1192.2056
1204.1573
1210.0381
1214.0860
1235.3369
1258.3394
1267.4719
1277.9340
1294.5819
1311.2287
1332.8380
1357.7744
1362.5895
1383.9085
1396.3660
1399.2078
1440.6437
1456.1453
1459.0022
1468.2580
1479.4055
1483.0745
1496.1982
1593.9945
1594.5572
1614.9194
1635.4597
2810.3332
2845.2541
2884.0527
2946.7784
2988.6772
3018.9647
3022.9052
3109.9175
3112.2209
3123.4408
3133.8364
3136.1825
3147.6908
3161.9193
3180.9745
3561.3351
3581.4377
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.9987
-0.5187
-0.5707
2.1424
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-117.1674
-94.9254
-108.9965
-8.4683
1.5482
4.0462
Report data
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