GENERAL INFO

Title: 000088736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 O 3
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: -688.073331188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2684 2.4277 0.0558 2.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2525 -81.1208 -92.5853 -5.3782 -0.5229 -0.2665

JOB |

Energies

Energy Value Units
SCF Done: -688.073325331 Eh
Zero-point correction 0.188598 Eh
Thermal correction to Energy 0.201432 Eh
Thermal correction to Enthalpy 0.202376 Eh
Thermal correction to Gibbs Free Energy 0.149495 Eh
Sum of electronic and zero-point Energies -687.884727 Eh
Sum of electronic and thermal Energies -687.871894 Eh
Sum of electronic and thermal Enthalpies -687.870949 Eh
Sum of electronic and thermal Free Energies -687.923830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2376 -2.4431 0.0716 2.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3282 -80.9260 -92.5854 -5.6752 0.6000 0.1558

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