GENERAL INFO

Title: 000253140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8O3
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: -686.828305555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0541 -0.5909 -0.3783 2.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9446 -104.9827 -81.7015 9.0993 1.8125 -6.9735

JOB |

Energies

Energy Value Units
SCF Done: -686.828338676 Eh
Zero-point correction 0.165617 Eh
Thermal correction to Energy 0.177830 Eh
Thermal correction to Enthalpy 0.178774 Eh
Thermal correction to Gibbs Free Energy 0.125227 Eh
Sum of electronic and zero-point Energies -686.662722 Eh
Sum of electronic and thermal Energies -686.650509 Eh
Sum of electronic and thermal Enthalpies -686.649565 Eh
Sum of electronic and thermal Free Energies -686.703112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0880 0.5891 0.0702 2.1707

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9118 -106.0416 -81.6025 -6.5778 2.5001 6.8587

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