GENERAL INFO
Title:
000065796
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38274
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 16 N 2 O 1
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:
-841.033667034
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.0969
0.6307
3.6543
6.3032
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.8538
-104.3295
-119.1195
-9.2507
5.1131
-0.6799
JOB
|
Energies
Energy
Value
Units
SCF Done:
-841.033635588
Eh
Zero-point correction
0.287855
Eh
Thermal correction to Energy
0.305146
Eh
Thermal correction to Enthalpy
0.306090
Eh
Thermal correction to Gibbs Free Energy
0.242389
Eh
Sum of electronic and zero-point Energies
-840.745780
Eh
Sum of electronic and thermal Energies
-840.728490
Eh
Sum of electronic and thermal Enthalpies
-840.727545
Eh
Sum of electronic and thermal Free Energies
-840.791247
Eh
IR spectrum
Selected frequency:
.... select ....
Base
33.4912
47.9914
66.6436
73.6257
85.5755
119.8836
143.4536
175.0430
182.0149
219.0248
221.9301
257.2834
266.5825
285.0237
310.2689
345.0565
369.9619
394.6077
401.6170
428.4965
453.6116
485.3201
513.3239
573.8360
602.1678
610.4776
613.1900
628.6061
648.8084
687.0991
706.7334
720.9468
740.8789
758.6217
773.8493
818.4792
834.3343
857.5933
874.2219
893.6414
918.0984
932.6654
937.8832
940.7156
954.5746
958.1286
978.6908
992.4565
1006.8093
1020.2628
1024.9245
1073.4154
1095.4000
1110.6922
1114.1953
1131.4483
1164.4160
1171.5780
1199.5066
1220.9121
1234.6595
1263.7492
1284.2271
1302.4134
1305.9708
1324.3983
1327.1727
1360.8173
1373.9251
1394.8576
1402.4658
1411.4032
1430.2361
1451.5795
1457.4339
1462.8199
1471.2591
1478.5508
1489.1388
1491.9673
1505.6889
1529.9226
1554.3682
1577.1373
1586.0495
1629.3441
2965.5187
2978.3170
3024.9093
3058.1323
3073.5210
3085.8966
3105.9422
3129.0729
3131.4793
3139.4632
3146.8509
3149.8927
3158.3822
3168.1029
3172.4905
3594.2779
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.6894
3.1047
2.8470
6.3036
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.9645
-118.1040
-118.6967
-10.2018
-4.1615
-1.9288
Report data
This HTML file