GENERAL INFO

Title: 000015435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -535.616469549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3381 -1.5033 0.0002 3.6610

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8536 -63.7867 -72.1196 8.3237 -0.0004 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -535.616469834 Eh
Zero-point correction 0.150869 Eh
Thermal correction to Energy 0.160794 Eh
Thermal correction to Enthalpy 0.161739 Eh
Thermal correction to Gibbs Free Energy 0.114976 Eh
Sum of electronic and zero-point Energies -535.465600 Eh
Sum of electronic and thermal Energies -535.455675 Eh
Sum of electronic and thermal Enthalpies -535.454731 Eh
Sum of electronic and thermal Free Energies -535.501494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3216 1.5395 0.0002 3.6610

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0486 -64.0763 -72.1196 8.3597 0.0006 0.0004

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