GENERAL INFO
Title:
000064358
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40094
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 23 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:
-1016.99282045
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9662
-2.5063
0.0062
2.6861
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.1895
-133.8089
-137.6060
0.9464
0.0363
-0.0626
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1016.99280134
Eh
Zero-point correction
0.384882
Eh
Thermal correction to Energy
0.404270
Eh
Thermal correction to Enthalpy
0.405214
Eh
Thermal correction to Gibbs Free Energy
0.337735
Eh
Sum of electronic and zero-point Energies
-1016.607920
Eh
Sum of electronic and thermal Energies
-1016.588531
Eh
Sum of electronic and thermal Enthalpies
-1016.587587
Eh
Sum of electronic and thermal Free Energies
-1016.655067
Eh
IR spectrum
Selected frequency:
.... select ....
Base
29.6496
39.2412
58.9755
64.5234
114.2364
128.4680
154.9944
175.4433
185.2046
216.3745
239.6564
242.5949
258.2969
272.9098
317.5716
321.9254
346.5747
360.8202
393.5957
396.1425
396.6136
405.0137
421.7901
422.8905
443.3964
474.4843
505.6287
530.0832
531.8067
575.4079
581.7749
606.3443
646.1564
669.3586
687.7753
703.7916
709.5446
743.8585
763.0424
786.3528
790.0942
806.2897
822.0194
844.8233
867.1649
874.7836
875.8637
887.7155
888.2676
906.3198
919.6801
920.5835
944.6958
967.1249
969.1483
982.4880
1012.5228
1013.5161
1013.8566
1021.3865
1026.2276
1042.3459
1043.8688
1063.3471
1064.6284
1104.9354
1107.8180
1113.5871
1116.9992
1141.8031
1160.0291
1162.4880
1176.3721
1177.9283
1213.4427
1229.0550
1246.7920
1259.7076
1271.9383
1285.8411
1288.7504
1292.9243
1297.5220
1304.5352
1313.7763
1318.2990
1326.6948
1337.9730
1338.8689
1350.8411
1351.9278
1356.1944
1382.9649
1387.2580
1437.7674
1442.6946
1450.3910
1456.8545
1458.6986
1462.2824
1464.6168
1472.7192
1473.4890
1480.8363
1514.6253
1573.4073
1583.8268
1616.2435
1641.2169
2954.3418
2956.5480
2961.1873
2965.7465
2965.9166
2968.8411
2984.0800
2993.2514
3002.4837
3011.5193
3015.5959
3025.4585
3026.7273
3032.6138
3043.3943
3053.9424
3057.2760
3137.5031
3158.7235
3181.5842
3194.6415
3283.5030
3530.6497
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9898
2.4970
-0.0005
2.6861
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.0082
-133.9292
-137.6066
0.8415
-0.0072
0.0151
Report data
This HTML file