GENERAL INFO
Title:
000124458
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90834
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 18 O 4
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:
-1072.46103956
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
7.5457
-0.8252
-3.8327
8.5034
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-136.6887
-104.5707
-142.9518
7.8691
2.7692
-0.6023
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1072.46100123
Eh
Zero-point correction
0.324515
Eh
Thermal correction to Energy
0.346082
Eh
Thermal correction to Enthalpy
0.347026
Eh
Thermal correction to Gibbs Free Energy
0.272073
Eh
Sum of electronic and zero-point Energies
-1072.136486
Eh
Sum of electronic and thermal Energies
-1072.114919
Eh
Sum of electronic and thermal Enthalpies
-1072.113975
Eh
Sum of electronic and thermal Free Energies
-1072.188928
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-29.6127
12.0329
24.0690
28.0443
52.6196
59.6512
78.2955
116.0887
131.6908
146.2725
157.1083
178.4834
197.1213
210.7952
222.7699
226.8692
241.4204
265.8717
299.7906
309.1300
315.5744
341.5084
370.5884
403.9997
414.9703
419.8325
456.1400
470.1983
471.4940
476.6652
515.4895
536.8510
539.7587
565.0823
572.2438
592.0301
600.3918
630.0554
657.1206
684.8483
714.8888
739.0987
758.1211
782.4943
792.6029
818.1647
823.3585
838.3168
857.6865
863.6230
882.2297
891.9452
896.0122
956.7847
971.9032
972.4603
976.1969
980.2918
989.6870
1022.0222
1033.0112
1037.9185
1044.5140
1065.0485
1079.7184
1109.5168
1123.7302
1171.0913
1177.3526
1191.1115
1198.9317
1208.5917
1216.6752
1235.5940
1268.4688
1294.2554
1305.6437
1331.5049
1352.2331
1367.7712
1384.6909
1394.9788
1396.7306
1399.0420
1400.5762
1418.1890
1441.1778
1447.0566
1450.7735
1457.4450
1459.5391
1465.6869
1471.5321
1472.7617
1494.0894
1548.1914
1570.1031
1581.1428
1592.8378
1617.0832
1630.6500
1631.6735
2659.6859
2966.5851
2977.8925
2986.3015
3030.2588
3040.5840
3060.0962
3065.2496
3089.3402
3090.6415
3096.5530
3101.7518
3114.8525
3122.9655
3126.3538
3147.3126
3175.9543
3533.8712
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.3695
-7.0524
-3.3480
8.5028
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.5709
-136.8269
-141.9332
12.5277
-1.7962
-4.1334
Report data
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