GENERAL INFO
Title:
000292314
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/181221
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C17H19NO2
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:
-863.315376919
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.0582
1.5604
4.6837
5.3486
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.9174
-120.8653
-118.6345
-0.6460
-4.2891
4.3441
JOB
|
Energies
Energy
Value
Units
SCF Done:
-863.315346285
Eh
Zero-point correction
0.322995
Eh
Thermal correction to Energy
0.340425
Eh
Thermal correction to Enthalpy
0.341369
Eh
Thermal correction to Gibbs Free Energy
0.276740
Eh
Sum of electronic and zero-point Energies
-862.992351
Eh
Sum of electronic and thermal Energies
-862.974921
Eh
Sum of electronic and thermal Enthalpies
-862.973977
Eh
Sum of electronic and thermal Free Energies
-863.038606
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.0895
33.4608
58.7294
67.7335
75.2993
94.3907
144.5485
196.4232
213.6989
226.7970
230.5019
245.6722
292.3771
312.0782
338.1534
366.5464
383.2664
412.3425
421.2101
462.6088
469.3887
477.2771
498.8644
513.2405
563.2221
571.5415
606.6245
629.1997
650.5490
700.5929
708.7488
726.4099
751.4596
762.5564
778.4615
785.4517
810.3474
832.0153
833.6097
855.6254
862.4535
867.5611
873.9022
905.8980
929.1086
946.5818
980.1285
987.2509
1006.0737
1011.3667
1031.6738
1044.2762
1051.7404
1062.4695
1087.8591
1113.4826
1129.2229
1148.5403
1155.7384
1156.7134
1163.5924
1183.9450
1235.3256
1238.8417
1244.5442
1256.4706
1264.7529
1273.1154
1277.1633
1300.5763
1325.9156
1331.1850
1334.1948
1348.2873
1350.1361
1355.6589
1368.0827
1409.5413
1420.2288
1431.8364
1457.1513
1459.1543
1462.4634
1467.4674
1472.6806
1479.7238
1508.2055
1521.7226
1569.5429
1599.6874
1606.3655
1637.2479
2959.6279
2964.1903
2973.4332
2976.0766
2980.1035
3016.7784
3025.7394
3027.5319
3037.3870
3043.0241
3057.7531
3076.8403
3128.2285
3137.4407
3145.0427
3163.1911
3165.4230
3466.9434
3599.8650
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.0236
-4.9505
-0.0899
5.3488
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-97.9463
-116.6480
-122.8435
-2.5883
-2.2226
2.2985
Report data
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