GENERAL INFO

Title: 000022750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -537.786996874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3338 -1.4154 1.4231 2.0347

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6961 -63.0836 -81.1314 -5.1606 5.2302 -1.4755

JOB |

Energies

Energy Value Units
SCF Done: -537.786984847 Eh
Zero-point correction 0.182757 Eh
Thermal correction to Energy 0.192536 Eh
Thermal correction to Enthalpy 0.193480 Eh
Thermal correction to Gibbs Free Energy 0.147513 Eh
Sum of electronic and zero-point Energies -537.604228 Eh
Sum of electronic and thermal Energies -537.594449 Eh
Sum of electronic and thermal Enthalpies -537.593505 Eh
Sum of electronic and thermal Free Energies -537.639472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4945 -1.3965 1.3951 2.0349

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5665 -64.4793 -81.0710 -5.2995 5.2591 -0.4155

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