GENERAL INFO
Title:
000054478
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34806
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 24 H 20 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:
-1225.90986441
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3979
-3.6467
0.1750
3.6725
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-132.4582
-158.3778
-166.3833
3.7572
4.7573
1.5764
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1225.90988873
Eh
Zero-point correction
0.372268
Eh
Thermal correction to Energy
0.397754
Eh
Thermal correction to Enthalpy
0.398698
Eh
Thermal correction to Gibbs Free Energy
0.314248
Eh
Sum of electronic and zero-point Energies
-1225.537621
Eh
Sum of electronic and thermal Energies
-1225.512135
Eh
Sum of electronic and thermal Enthalpies
-1225.511190
Eh
Sum of electronic and thermal Free Energies
-1225.595640
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.7861
21.9410
27.2879
42.1999
56.2014
58.1287
64.5692
67.2274
87.7663
103.9207
115.7455
128.1751
141.1728
156.0630
185.6570
188.7983
203.1509
235.4512
246.2987
267.3682
292.0420
314.9509
316.5969
335.8295
364.8008
384.1104
390.0593
402.6102
418.2978
435.6259
458.2333
461.9181
475.4535
496.3609
520.9191
537.4990
550.8334
551.8242
553.5031
577.9633
586.7767
625.2521
628.3853
636.9147
643.9119
654.7885
698.5964
708.8306
727.3726
749.8046
773.8984
774.6187
803.0140
823.5216
825.5295
844.3963
852.5884
866.7922
900.5223
907.4491
913.9519
954.0945
955.4854
979.0426
981.2286
983.2749
995.5511
998.1913
1006.6231
1033.9199
1036.4974
1039.3259
1039.5508
1056.2333
1068.3897
1080.7182
1120.1339
1148.6236
1153.9111
1167.8288
1174.1922
1182.0740
1186.5808
1241.4685
1245.4334
1266.9209
1285.2406
1309.4343
1338.1573
1351.2233
1373.7366
1383.4980
1383.7036
1392.5488
1395.8327
1398.5827
1402.4480
1419.1900
1440.6995
1452.0085
1452.3263
1453.7226
1453.8605
1457.7358
1464.5379
1481.2322
1482.3799
1494.2157
1497.4011
1510.3290
1536.3500
1558.1654
1564.6040
1617.0182
1619.4997
1632.6141
1656.3416
1658.2455
2971.2067
2981.6556
3008.4793
3008.6701
3050.4928
3055.5283
3096.5970
3096.8344
3102.8300
3118.3604
3129.2981
3144.3253
3144.5906
3152.8724
3163.4017
3170.6357
3179.4643
3191.2007
3212.8786
3214.0497
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3801
3.6526
0.0217
3.6724
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-132.4063
-157.7795
-166.2324
3.2912
-4.9419
-1.7910
Report data
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