GENERAL INFO

Title: 000075961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47662
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: -688.076139906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6499 -1.6756 -0.4558 3.1682

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7240 -97.4447 -89.4401 1.2898 8.1446 -1.7812

JOB |

Energies

Energy Value Units
SCF Done: -688.076156492 Eh
Zero-point correction 0.187727 Eh
Thermal correction to Energy 0.201120 Eh
Thermal correction to Enthalpy 0.202064 Eh
Thermal correction to Gibbs Free Energy 0.146514 Eh
Sum of electronic and zero-point Energies -687.888429 Eh
Sum of electronic and thermal Energies -687.875036 Eh
Sum of electronic and thermal Enthalpies -687.874092 Eh
Sum of electronic and thermal Free Energies -687.929643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5981 -1.7089 -0.6062 3.1683

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6877 -97.1369 -90.0839 -0.3418 7.7910 -2.5721

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