GENERAL INFO
Title:
000119026
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89309
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 12 O 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:
-805.395706527
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.1349
0.1576
-1.1521
1.6249
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-100.5664
-95.6134
-123.4349
4.6870
3.2242
-4.7455
JOB
|
Energies
Energy
Value
Units
SCF Done:
-805.395693130
Eh
Zero-point correction
0.247032
Eh
Thermal correction to Energy
0.261026
Eh
Thermal correction to Enthalpy
0.261970
Eh
Thermal correction to Gibbs Free Energy
0.206762
Eh
Sum of electronic and zero-point Energies
-805.148661
Eh
Sum of electronic and thermal Energies
-805.134667
Eh
Sum of electronic and thermal Enthalpies
-805.133723
Eh
Sum of electronic and thermal Free Energies
-805.188932
Eh
IR spectrum
Selected frequency:
.... select ....
Base
58.6147
79.3455
115.9764
161.2707
175.7450
192.9692
204.7996
234.1506
260.1150
328.0245
338.5084
359.7763
404.9451
427.5280
464.9244
469.0932
515.2046
530.0372
542.1745
547.9617
562.9884
586.8719
605.4585
631.4835
665.8313
667.2266
695.0422
750.8400
765.3765
773.8790
782.0335
800.2469
834.1804
849.5311
853.7470
872.1343
887.5920
913.3480
919.2788
947.1202
961.4572
973.4577
985.2971
990.4796
994.0100
1010.8291
1033.7945
1038.1523
1048.6033
1115.9964
1145.6214
1158.9841
1175.8320
1177.6131
1199.3845
1209.8726
1226.4832
1236.2134
1256.4626
1282.2980
1315.9410
1323.0290
1339.1509
1383.1569
1393.1154
1408.2846
1422.9972
1432.1112
1445.9463
1473.0938
1485.3829
1515.2575
1532.7389
1607.8109
1609.8434
1621.7491
1631.2377
1649.7777
2937.1230
3113.1105
3118.3472
3121.5331
3123.9394
3129.4300
3142.8052
3143.4127
3147.7881
3160.2505
3162.3915
3547.7372
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.1327
0.1814
-1.1507
1.6249
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-100.7801
-95.4381
-123.3855
4.5259
3.3444
-4.6784
Report data
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