GENERAL INFO
Title:
000243327
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/147794
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C16H17NO2
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:
-824.033634763
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2476
0.4196
-1.1547
1.7509
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-97.1825
-119.3290
-100.7992
3.9768
-1.9273
6.6958
JOB
|
Energies
Energy
Value
Units
SCF Done:
-824.033573181
Eh
Zero-point correction
0.290815
Eh
Thermal correction to Energy
0.307836
Eh
Thermal correction to Enthalpy
0.308781
Eh
Thermal correction to Gibbs Free Energy
0.244754
Eh
Sum of electronic and zero-point Energies
-823.742758
Eh
Sum of electronic and thermal Energies
-823.725737
Eh
Sum of electronic and thermal Enthalpies
-823.724793
Eh
Sum of electronic and thermal Free Energies
-823.788819
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-16.8958
29.3427
30.8071
42.5985
62.2876
71.4566
98.6702
146.1789
180.3579
191.4280
232.1251
276.2656
284.4957
300.2456
323.7198
342.8445
376.3249
393.1969
408.7258
410.6154
453.2139
478.5355
486.7899
528.9297
562.5205
588.3776
616.7327
626.3682
639.3695
684.7873
706.9425
709.7145
725.4789
745.0406
760.8755
776.2674
818.1301
824.7556
856.5173
865.5456
871.2494
919.4024
943.4851
956.6927
970.9511
978.4292
987.8629
990.6019
992.5521
1006.2003
1015.8951
1027.1815
1041.6607
1047.3954
1077.1949
1102.7275
1126.2277
1169.9536
1187.0423
1191.1164
1192.8668
1215.2524
1222.2425
1234.2887
1254.9772
1292.7121
1315.9020
1318.9170
1322.1006
1375.7117
1380.4420
1397.3465
1408.4971
1433.7561
1461.8793
1470.4590
1474.9731
1476.1838
1507.3792
1580.7648
1589.2897
1607.1177
1624.2934
1644.5400
1651.0430
2976.7788
3023.6844
3054.8125
3084.7066
3090.2151
3113.5375
3115.7307
3122.2313
3132.5784
3137.0158
3147.5273
3148.3072
3158.3089
3166.8115
3430.6027
3489.5486
3547.3275
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2245
0.6236
-1.0849
1.7507
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-97.2591
-102.1540
-118.1031
1.1080
4.3405
-8.0888
Report data
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