GENERAL INFO

Title: 000226644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143845
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: -610.797820105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3491 0.0002 -0.0018 8.3491

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5688 -79.9857 -74.4101 -0.0003 -0.0029 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -610.797820105 Eh
Zero-point correction 0.154250 Eh
Thermal correction to Energy 0.165552 Eh
Thermal correction to Enthalpy 0.166496 Eh
Thermal correction to Gibbs Free Energy 0.117283 Eh
Sum of electronic and zero-point Energies -610.643570 Eh
Sum of electronic and thermal Energies -610.632268 Eh
Sum of electronic and thermal Enthalpies -610.631324 Eh
Sum of electronic and thermal Free Energies -610.680538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3491 0.0000 -0.0005 8.3491

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5348 -79.9857 -74.4101 0.0000 -0.0039 -0.0023

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