GENERAL INFO
Title:
/ACET/OPTFREQ PPH3
Browse item:
https://iochem.udg.edu:8443/browse/handle/100/995
Program:
Gaussian 09 AM64L-G09RevD.01
Author:
Artigas, Albert
Formula:
C 18 H 15 P 1
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP - Grimme-D3
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:
-1036.38614458
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0014
-0.0011
1.3415
1.3415
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.0197
-110.0605
-116.5949
-0.0015
-0.0051
0.0063
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1036.38614459
Eh
Zero-point correction
0.273082
Eh
Thermal correction to Energy
0.288989
Eh
Thermal correction to Enthalpy
0.289933
Eh
Thermal correction to Gibbs Free Energy
0.226897
Eh
Sum of electronic and zero-point Energies
-1036.113062
Eh
Sum of electronic and thermal Energies
-1036.097156
Eh
Sum of electronic and thermal Enthalpies
-1036.096212
Eh
Sum of electronic and thermal Free Energies
-1036.159248
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.5959
29.5079
44.8084
52.7507
53.9972
67.4872
188.0227
203.2347
205.3956
245.9836
260.7387
261.1430
406.5240
407.1460
409.7784
414.2940
428.5066
429.2051
507.1743
507.8018
519.9639
628.1073
628.2816
628.5929
689.5986
702.1958
702.4830
714.4671
714.8787
715.7145
762.8623
763.2723
763.5434
865.7648
866.1774
868.8041
936.9057
937.4506
938.2894
990.7781
991.0674
991.9572
1011.3841
1011.5286
1011.9661
1012.6891
1013.0287
1013.1293
1046.8634
1046.8878
1047.3130
1100.7555
1101.1954
1101.2688
1103.8032
1105.6281
1112.4045
1179.1172
1179.5791
1179.8117
1204.6778
1205.8906
1207.1557
1315.4940
1319.2426
1320.8102
1351.3303
1352.2172
1353.5113
1459.7578
1461.0394
1461.6816
1506.9145
1507.3441
1508.0786
1620.4625
1621.3762
1621.5240
1637.0108
1637.0600
1638.9952
3161.2521
3161.4865
3161.7073
3169.6615
3169.7787
3170.0286
3180.7076
3180.9095
3181.1909
3191.9563
3192.1793
3193.7107
3198.4825
3198.9242
3201.1091
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0013
0.0123
1.3435
1.3435
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.0405
-110.0149
-116.6303
-0.0388
-0.0080
-0.0221
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