GENERAL INFO
Title:
000057333
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35981
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 15 N 1 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:
-785.760362434
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.7418
1.4385
0.7105
4.0712
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.1168
-99.9344
-117.6273
-2.7454
3.3283
2.3610
JOB
|
Energies
Energy
Value
Units
SCF Done:
-785.760333528
Eh
Zero-point correction
0.273820
Eh
Thermal correction to Energy
0.288910
Eh
Thermal correction to Enthalpy
0.289854
Eh
Thermal correction to Gibbs Free Energy
0.232674
Eh
Sum of electronic and zero-point Energies
-785.486513
Eh
Sum of electronic and thermal Energies
-785.471423
Eh
Sum of electronic and thermal Enthalpies
-785.470479
Eh
Sum of electronic and thermal Free Energies
-785.527659
Eh
IR spectrum
Selected frequency:
.... select ....
Base
47.1730
82.7676
103.9757
143.0736
173.8614
188.1030
229.6320
238.0772
246.3625
276.2902
292.6098
302.4085
338.6110
370.7885
397.1023
413.2192
421.9601
440.5195
446.4661
474.7279
485.9156
526.9302
565.5272
608.6233
610.0051
640.2731
675.2092
693.7499
726.3524
734.9651
747.1819
756.9988
800.1315
802.7611
813.1090
834.9389
855.3333
874.8987
884.5982
937.3538
947.3680
953.5273
981.4086
986.3083
991.0508
1031.8245
1044.1289
1059.7798
1098.6234
1109.0406
1119.4831
1140.0977
1158.1314
1174.4217
1184.9302
1201.6060
1205.8227
1228.3782
1234.4105
1264.9070
1281.9184
1298.6924
1325.0498
1331.1929
1370.9608
1385.9295
1388.3628
1407.7979
1421.5622
1434.6765
1449.9566
1458.9059
1471.6486
1484.7156
1491.8577
1510.3331
1544.1761
1590.6091
1608.3618
1621.1702
1628.6192
2932.9041
2978.2203
3025.9891
3040.7696
3074.1796
3091.2319
3118.6217
3119.8431
3129.7126
3132.4854
3155.7382
3174.3355
3228.7629
3576.1093
3589.9313
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.7788
-1.3430
-0.7016
4.0712
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.8859
-99.8924
-117.6217
3.3703
-3.2964
2.2862
Report data
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