GENERAL INFO

Title: 000220843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8O2
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: -649.793859402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5537 -2.0318 0.0002 3.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9691 -83.9663 -90.1742 16.7023 -0.0005 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -649.793864214 Eh
Zero-point correction 0.169979 Eh
Thermal correction to Energy 0.180765 Eh
Thermal correction to Enthalpy 0.181709 Eh
Thermal correction to Gibbs Free Energy 0.133189 Eh
Sum of electronic and zero-point Energies -649.623885 Eh
Sum of electronic and thermal Energies -649.613099 Eh
Sum of electronic and thermal Enthalpies -649.612155 Eh
Sum of electronic and thermal Free Energies -649.660675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5722 2.0085 0.0002 3.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1102 -83.6184 -90.1742 16.6353 0.0005 -0.0011

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