GENERAL INFO

Title: 000263574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8O3
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: -724.960012937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7094 -3.7494 0.0005 4.6259

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9050 -98.4577 -95.5017 -15.8919 0.0011 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -724.959991098 Eh
Zero-point correction 0.174110 Eh
Thermal correction to Energy 0.185964 Eh
Thermal correction to Enthalpy 0.186908 Eh
Thermal correction to Gibbs Free Energy 0.136251 Eh
Sum of electronic and zero-point Energies -724.785881 Eh
Sum of electronic and thermal Energies -724.774027 Eh
Sum of electronic and thermal Enthalpies -724.773083 Eh
Sum of electronic and thermal Free Energies -724.823740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8214 -3.6659 -0.0005 4.6259

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1548 -97.4549 -95.5012 16.9783 0.0016 -0.0030

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