GENERAL INFO

Title: 000066569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39321
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: -535.622177200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2538 2.8093 0.0008 3.0764

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6230 -72.2323 -72.1006 -7.4278 -0.0054 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -535.622178053 Eh
Zero-point correction 0.151905 Eh
Thermal correction to Energy 0.161519 Eh
Thermal correction to Enthalpy 0.162464 Eh
Thermal correction to Gibbs Free Energy 0.116993 Eh
Sum of electronic and zero-point Energies -535.470273 Eh
Sum of electronic and thermal Energies -535.460659 Eh
Sum of electronic and thermal Enthalpies -535.459714 Eh
Sum of electronic and thermal Free Energies -535.505185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2789 -2.7979 0.0008 3.0764

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5612 -72.0855 -72.1006 -7.3581 0.0059 0.0037

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