GENERAL INFO

Title: 000095780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -611.712978476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0463 2.5949 1.1654 6.6820

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5902 -73.4484 -83.3400 -8.4190 -4.9344 -0.0364

JOB |

Energies

Energy Value Units
SCF Done: -611.712978954 Eh
Zero-point correction 0.162238 Eh
Thermal correction to Energy 0.173416 Eh
Thermal correction to Enthalpy 0.174360 Eh
Thermal correction to Gibbs Free Energy 0.123872 Eh
Sum of electronic and zero-point Energies -611.550741 Eh
Sum of electronic and thermal Energies -611.539563 Eh
Sum of electronic and thermal Enthalpies -611.538618 Eh
Sum of electronic and thermal Free Energies -611.589107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0519 2.6161 1.0857 6.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6285 -73.3025 -83.4265 -8.2536 -4.5447 -0.6669

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