GENERAL INFO

Title: 000066724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 O 2
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: -651.004535229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0870 -1.3333 -0.0009 2.4765

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5201 -87.5417 -83.2080 -9.0843 -0.0073 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -651.004536265 Eh
Zero-point correction 0.191457 Eh
Thermal correction to Energy 0.202820 Eh
Thermal correction to Enthalpy 0.203764 Eh
Thermal correction to Gibbs Free Energy 0.153085 Eh
Sum of electronic and zero-point Energies -650.813079 Eh
Sum of electronic and thermal Energies -650.801717 Eh
Sum of electronic and thermal Enthalpies -650.800773 Eh
Sum of electronic and thermal Free Energies -650.851452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0757 -1.3507 -0.0006 2.4765

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9769 -87.7343 -83.2080 8.9200 0.0036 -0.0040

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