GENERAL INFO

Title: 000068110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -497.564985132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6048 2.3378 -0.2524 2.4279

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8252 -69.7620 -64.9029 8.0560 -0.5926 -0.9858

JOB |

Energies

Energy Value Units
SCF Done: -497.564966766 Eh
Zero-point correction 0.147411 Eh
Thermal correction to Energy 0.155858 Eh
Thermal correction to Enthalpy 0.156802 Eh
Thermal correction to Gibbs Free Energy 0.113950 Eh
Sum of electronic and zero-point Energies -497.417556 Eh
Sum of electronic and thermal Energies -497.409109 Eh
Sum of electronic and thermal Enthalpies -497.408165 Eh
Sum of electronic and thermal Free Energies -497.451017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5160 -2.3597 0.2456 2.4279

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1813 -70.4106 -64.9432 -7.2946 0.3906 -0.8147

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