GENERAL INFO

Title: 000269862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10O3
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: -688.077419801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7679 -4.0834 -1.3449 7.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6519 -85.7762 -89.0111 11.5765 4.4504 3.1314

JOB |

Energies

Energy Value Units
SCF Done: -688.077398425 Eh
Zero-point correction 0.187201 Eh
Thermal correction to Energy 0.200915 Eh
Thermal correction to Enthalpy 0.201859 Eh
Thermal correction to Gibbs Free Energy 0.144714 Eh
Sum of electronic and zero-point Energies -687.890197 Eh
Sum of electronic and thermal Energies -687.876483 Eh
Sum of electronic and thermal Enthalpies -687.875539 Eh
Sum of electronic and thermal Free Energies -687.932684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9901 -3.9832 0.0363 7.1937

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6351 -80.3795 -90.6972 10.1013 0.0387 0.1726

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