GENERAL INFO

Title: 000082631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -612.944051477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2146 -4.1704 0.0001 4.7220

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6341 -72.8075 -85.3776 -4.5356 -0.0008 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -612.944050260 Eh
Zero-point correction 0.184848 Eh
Thermal correction to Energy 0.196656 Eh
Thermal correction to Enthalpy 0.197600 Eh
Thermal correction to Gibbs Free Energy 0.146888 Eh
Sum of electronic and zero-point Energies -612.759202 Eh
Sum of electronic and thermal Energies -612.747394 Eh
Sum of electronic and thermal Enthalpies -612.746450 Eh
Sum of electronic and thermal Free Energies -612.797162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2204 -4.1673 0.0001 4.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4984 -72.9949 -85.3776 -4.4374 -0.0009 -0.0005

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