GENERAL INFO

Title: 000159766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -726.138080526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9815 5.0622 -0.0057 6.4403

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0021 -85.5347 -94.5575 11.2863 -0.0237 0.0119

JOB |

Energies

Energy Value Units
SCF Done: -726.138079913 Eh
Zero-point correction 0.194761 Eh
Thermal correction to Energy 0.208068 Eh
Thermal correction to Enthalpy 0.209012 Eh
Thermal correction to Gibbs Free Energy 0.155097 Eh
Sum of electronic and zero-point Energies -725.943319 Eh
Sum of electronic and thermal Energies -725.930012 Eh
Sum of electronic and thermal Enthalpies -725.929068 Eh
Sum of electronic and thermal Free Energies -725.982983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8608 5.1549 -0.0057 6.4404

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2496 -85.9144 -94.5575 11.3184 -0.0241 0.0135

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