GENERAL INFO
Title:
000108747
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85781
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 14 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:
-917.858039023
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.4213
3.4572
-0.3553
3.7548
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.9022
-114.7154
-118.2876
8.0423
-4.9360
-0.2933
JOB
|
Energies
Energy
Value
Units
SCF Done:
-917.858040217
Eh
Zero-point correction
0.260261
Eh
Thermal correction to Energy
0.278895
Eh
Thermal correction to Enthalpy
0.279840
Eh
Thermal correction to Gibbs Free Energy
0.211465
Eh
Sum of electronic and zero-point Energies
-917.597780
Eh
Sum of electronic and thermal Energies
-917.579145
Eh
Sum of electronic and thermal Enthalpies
-917.578201
Eh
Sum of electronic and thermal Free Energies
-917.646575
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.1724
40.8195
45.7546
68.6756
69.9592
94.2995
102.4700
115.1093
120.7500
135.4233
165.8616
189.2384
207.1583
221.1129
278.4009
294.8938
313.9928
331.2798
398.6221
408.0788
423.9553
431.5798
469.4476
475.5697
518.9886
563.1125
629.4065
641.2652
664.8399
682.6953
696.2370
723.0908
726.9520
763.6844
771.0312
804.5535
820.7305
855.4557
867.8189
922.0066
934.4053
938.5393
952.1303
984.9384
988.5735
995.9457
998.1045
1008.9283
1035.1733
1071.3986
1087.5632
1096.4423
1114.7214
1115.1594
1122.9147
1148.7985
1149.3482
1183.3467
1194.2568
1223.9075
1257.8963
1298.0336
1300.8944
1307.8572
1357.6536
1383.3750
1416.9507
1423.2915
1424.6609
1434.1871
1452.0056
1452.3650
1463.6353
1464.2382
1470.1994
1509.9343
1564.3635
1585.5901
1611.0441
1620.0896
1623.8593
1627.5427
3003.6558
3005.1981
3104.9810
3107.2535
3133.0995
3139.7255
3141.3276
3147.3139
3149.2246
3152.9636
3155.6140
3164.7918
3177.6211
3181.6520
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3894
3.4590
0.4517
3.7548
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.8080
-114.7105
-118.2176
-7.4661
-5.6133
0.2187
Report data
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