GENERAL INFO
Title:
000119125
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89250
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 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:
-576.992856837
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.8054
-1.4698
0.8752
2.4871
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.3156
-75.2929
-84.0823
-9.0361
0.0823
-0.0952
JOB
|
Energies
Energy
Value
Units
SCF Done:
-576.992838547
Eh
Zero-point correction
0.210114
Eh
Thermal correction to Energy
0.221463
Eh
Thermal correction to Enthalpy
0.222407
Eh
Thermal correction to Gibbs Free Energy
0.171915
Eh
Sum of electronic and zero-point Energies
-576.782725
Eh
Sum of electronic and thermal Energies
-576.771376
Eh
Sum of electronic and thermal Enthalpies
-576.770431
Eh
Sum of electronic and thermal Free Energies
-576.820923
Eh
IR spectrum
Selected frequency:
.... select ....
Base
48.2348
52.3691
80.3073
152.5737
178.5943
240.2743
280.1291
318.1068
383.1989
425.0064
438.7222
472.6617
497.8235
509.7191
552.7863
594.9995
644.4555
700.1281
737.9605
749.0298
779.9192
788.1190
790.9465
812.9254
860.1653
875.1003
879.7396
913.2180
943.8866
960.6308
983.5897
992.5689
1009.8715
1021.8050
1033.0221
1058.9852
1085.4854
1106.4475
1127.2564
1150.5467
1174.0114
1181.1403
1196.3344
1235.7819
1244.1776
1247.7081
1272.6586
1304.0106
1376.3047
1391.0293
1406.4092
1417.9453
1441.9478
1455.8285
1471.3223
1485.1010
1517.6339
1590.1187
1598.9885
1633.3632
3000.6847
3058.8598
3063.0117
3094.3604
3119.6468
3121.8438
3128.5627
3131.6614
3147.4478
3156.3954
3163.7784
3170.0252
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.8948
1.3170
0.9279
2.4871
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.9021
-74.3113
-84.0454
-8.2238
-0.4128
0.7042
Report data
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