GENERAL INFO

Title: 000079352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -612.906667080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5050 1.5321 1.7974 3.4428

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9929 -76.3242 -83.6503 -4.8136 -6.5614 -4.4093

JOB |

Energies

Energy Value Units
SCF Done: -612.906654085 Eh
Zero-point correction 0.185089 Eh
Thermal correction to Energy 0.196861 Eh
Thermal correction to Enthalpy 0.197805 Eh
Thermal correction to Gibbs Free Energy 0.147287 Eh
Sum of electronic and zero-point Energies -612.721565 Eh
Sum of electronic and thermal Energies -612.709793 Eh
Sum of electronic and thermal Enthalpies -612.708849 Eh
Sum of electronic and thermal Free Energies -612.759367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4520 1.2788 2.0510 3.4430

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0179 -75.4398 -85.4053 -3.8579 -6.7834 -3.6922

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