GENERAL INFO

Title: 000069165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42596
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: -612.928625249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.7622 0.0000 1.7622

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3567 -80.7540 -87.4716 -0.0001 2.1987 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -612.928625389 Eh
Zero-point correction 0.185160 Eh
Thermal correction to Energy 0.196723 Eh
Thermal correction to Enthalpy 0.197667 Eh
Thermal correction to Gibbs Free Energy 0.147487 Eh
Sum of electronic and zero-point Energies -612.743466 Eh
Sum of electronic and thermal Energies -612.731902 Eh
Sum of electronic and thermal Enthalpies -612.730958 Eh
Sum of electronic and thermal Free Energies -612.781139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.7622 0.0000 1.7622

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3712 -80.6062 -87.4571 0.0000 2.3277 0.0000

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