GENERAL INFO
Title:
000093436
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/65245
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 24 H 27 O 4 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:
-1571.22813820
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0715
-0.2600
0.5284
0.5932
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-160.5725
-168.0487
-173.3042
-0.7355
-0.3111
1.1316
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1571.22807731
Eh
Zero-point correction
0.445900
Eh
Thermal correction to Energy
0.476047
Eh
Thermal correction to Enthalpy
0.476991
Eh
Thermal correction to Gibbs Free Energy
0.381699
Eh
Sum of electronic and zero-point Energies
-1570.782178
Eh
Sum of electronic and thermal Energies
-1570.752031
Eh
Sum of electronic and thermal Enthalpies
-1570.751086
Eh
Sum of electronic and thermal Free Energies
-1570.846378
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-33.5436
9.5716
13.8419
23.1320
28.1075
35.7661
41.1236
69.6518
79.7528
88.4703
97.4919
108.6154
113.2595
120.2077
131.1813
132.4836
137.8951
144.7773
169.1393
174.3865
180.6455
213.6022
229.6653
232.1517
246.9720
257.2382
269.3164
276.4683
290.0938
309.9175
314.9240
322.4962
330.5468
378.2555
380.4184
436.5797
451.3030
460.6239
471.2679
477.5699
479.7691
487.9721
510.3975
516.8238
517.7553
536.9723
538.4376
545.3603
555.7184
583.6043
594.0564
616.8867
659.6352
698.4206
715.2997
719.3639
736.0546
736.9498
738.1448
768.3830
779.7434
781.3254
821.0204
827.3884
833.1256
889.7153
895.4325
897.2641
919.0571
919.1771
919.9828
954.2356
975.5731
975.7469
990.3800
991.0574
995.1083
1009.7707
1035.5360
1043.7738
1044.1178
1048.2157
1049.5317
1051.8744
1052.1843
1053.1982
1055.7473
1081.3958
1081.8357
1088.7276
1128.7966
1136.8332
1154.7185
1176.6352
1177.1858
1217.0659
1247.4178
1259.3567
1260.2920
1276.2292
1276.7225
1280.4847
1366.2149
1370.2809
1371.3090
1396.9068
1399.7381
1401.5547
1403.6551
1407.0424
1407.3794
1408.5626
1422.7943
1423.2924
1453.5153
1454.5408
1459.5444
1462.1931
1463.7356
1465.0578
1466.4746
1468.7824
1469.1843
1480.8848
1483.6078
1488.8713
1489.4095
1490.9600
1502.2160
1580.4697
1593.2151
1593.7428
1607.7713
1609.7406
1624.4480
2978.6421
2980.9368
2983.0426
2983.1657
2984.9175
2985.3926
3057.5625
3061.8482
3063.4131
3064.4133
3065.1706
3066.1591
3086.1413
3091.8899
3092.0284
3092.4088
3094.1365
3094.8462
3121.4630
3124.9050
3125.0493
3135.3026
3135.7301
3144.5717
3150.9470
3159.0624
3159.2298
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0792
0.2983
0.5072
0.5937
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-160.5537
-168.2395
-173.1341
-0.6772
0.1008
-1.4656
Report data
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