GENERAL INFO
Title:
000070183
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/47396
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 17 O 3 P 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:
-1413.94039974
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5208
10.7031
6.3582
12.4601
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-149.3967
-177.2024
-150.3335
8.6450
4.8552
-27.0811
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1413.94030725
Eh
Zero-point correction
0.324448
Eh
Thermal correction to Energy
0.347226
Eh
Thermal correction to Enthalpy
0.348171
Eh
Thermal correction to Gibbs Free Energy
0.269580
Eh
Sum of electronic and zero-point Energies
-1413.615859
Eh
Sum of electronic and thermal Energies
-1413.593081
Eh
Sum of electronic and thermal Enthalpies
-1413.592137
Eh
Sum of electronic and thermal Free Energies
-1413.670727
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.5351
28.0296
33.3449
39.9328
45.8384
52.4233
57.9442
65.9497
85.0911
121.6681
156.7103
174.9277
179.9829
205.3782
218.4754
224.4516
239.6099
251.7612
257.7625
280.7360
366.4143
394.6671
397.3226
399.6863
433.8957
442.8036
453.8426
505.3683
511.3764
525.5691
530.3714
553.6485
609.5885
611.3677
612.6357
623.9186
669.0363
676.9045
686.8871
694.6312
698.9182
701.2170
703.6209
734.0786
757.4293
760.4715
760.6797
806.3052
833.3399
859.2721
863.1493
870.5667
936.7316
938.8657
945.4948
947.3469
984.0892
985.6479
986.7426
987.6873
988.5369
994.1730
1006.6910
1007.3663
1016.2179
1017.9890
1019.2494
1020.5989
1074.8400
1078.4779
1081.5632
1082.3987
1085.8649
1093.4184
1100.8464
1131.8826
1153.5309
1175.8573
1176.9286
1178.5205
1188.7134
1195.0265
1203.0215
1237.1491
1286.4937
1308.4858
1314.6320
1325.7126
1374.0964
1376.6160
1379.9140
1425.1664
1427.7103
1429.0573
1446.2319
1464.2795
1468.9700
1470.5691
1581.5552
1586.1492
1587.7743
1592.3254
1593.7251
1596.6514
1663.6072
1716.7202
2976.6799
3020.7846
3117.0263
3129.0230
3130.0953
3132.1088
3134.2022
3137.7794
3140.1440
3142.7192
3148.1563
3152.8946
3155.6304
3158.5719
3167.3510
3169.5820
3171.9298
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-10.0048
6.7869
3.0145
12.4598
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-186.8317
-151.1841
-137.0275
13.7055
10.0855
-7.3289
Report data
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