GENERAL INFO

Title: 000247706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149775
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: -724.972869415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6558 2.6488 -0.0011 8.1011

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6899 -89.5417 -92.6208 -1.1878 0.0027 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -724.972872377 Eh
Zero-point correction 0.173524 Eh
Thermal correction to Energy 0.185736 Eh
Thermal correction to Enthalpy 0.186680 Eh
Thermal correction to Gibbs Free Energy 0.135288 Eh
Sum of electronic and zero-point Energies -724.799349 Eh
Sum of electronic and thermal Energies -724.787137 Eh
Sum of electronic and thermal Enthalpies -724.786192 Eh
Sum of electronic and thermal Free Energies -724.837585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7685 -2.2965 0.0011 8.1008

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9428 -89.5052 -92.6208 0.7808 -0.0028 0.0019

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