GENERAL INFO

Title: 000243435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8O3
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: -610.753560083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2992 1.5185 0.0924 3.6330

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2894 -77.0677 -77.9777 7.4686 0.5864 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -610.753574578 Eh
Zero-point correction 0.154255 Eh
Thermal correction to Energy 0.165782 Eh
Thermal correction to Enthalpy 0.166726 Eh
Thermal correction to Gibbs Free Energy 0.114866 Eh
Sum of electronic and zero-point Energies -610.599320 Eh
Sum of electronic and thermal Energies -610.587793 Eh
Sum of electronic and thermal Enthalpies -610.586848 Eh
Sum of electronic and thermal Free Energies -610.638709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2969 1.5263 -0.0055 3.6331

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4667 -77.1048 -77.9739 7.2859 -0.0081 -0.0686

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