GENERAL INFO

Title: 000087829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56898
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: -612.928816248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8993 2.4927 -0.3501 2.6730

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8119 -76.6587 -86.6271 6.5488 -3.9956 -2.4963

JOB |

Energies

Energy Value Units
SCF Done: -612.928813008 Eh
Zero-point correction 0.185180 Eh
Thermal correction to Energy 0.196742 Eh
Thermal correction to Enthalpy 0.197686 Eh
Thermal correction to Gibbs Free Energy 0.147512 Eh
Sum of electronic and zero-point Energies -612.743633 Eh
Sum of electronic and thermal Energies -612.732071 Eh
Sum of electronic and thermal Enthalpies -612.731127 Eh
Sum of electronic and thermal Free Energies -612.781301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8728 2.5029 -0.3446 2.6730

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6553 -76.7102 -86.6552 6.3450 -3.9744 -2.4060

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