GENERAL INFO

Title: 000010731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -613.910188253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4409 0.0056 0.0029 1.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6620 -74.5715 -94.1146 4.6494 0.1791 0.4799

JOB |

Energies

Energy Value Units
SCF Done: -613.910187832 Eh
Zero-point correction 0.194397 Eh
Thermal correction to Energy 0.205412 Eh
Thermal correction to Enthalpy 0.206356 Eh
Thermal correction to Gibbs Free Energy 0.157892 Eh
Sum of electronic and zero-point Energies -613.715791 Eh
Sum of electronic and thermal Energies -613.704776 Eh
Sum of electronic and thermal Enthalpies -613.703832 Eh
Sum of electronic and thermal Free Energies -613.752296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4409 0.0039 -0.0006 1.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6501 -74.5718 -94.1266 -4.5940 -0.0002 0.0050

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