GENERAL INFO

Title: 000240499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149588
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: -688.087997112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3793 1.4250 1.9283 2.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0890 -73.8939 -92.0919 -3.7227 -1.5758 -0.7635

JOB |

Energies

Energy Value Units
SCF Done: -688.088032995 Eh
Zero-point correction 0.190003 Eh
Thermal correction to Energy 0.202452 Eh
Thermal correction to Enthalpy 0.203397 Eh
Thermal correction to Gibbs Free Energy 0.150572 Eh
Sum of electronic and zero-point Energies -687.898030 Eh
Sum of electronic and thermal Energies -687.885581 Eh
Sum of electronic and thermal Enthalpies -687.884636 Eh
Sum of electronic and thermal Free Energies -687.937461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4282 -1.4720 -1.8559 2.7661

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7816 -74.1786 -91.8415 3.7944 1.5041 -1.0348

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