GENERAL INFO

Title: 000267663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8O3
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: -572.709280189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6518 1.8141 -1.8020 4.4580

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5565 -65.1552 -71.9009 1.5690 6.6319 -4.2525

JOB |

Energies

Energy Value Units
SCF Done: -572.709260902 Eh
Zero-point correction 0.150593 Eh
Thermal correction to Energy 0.160175 Eh
Thermal correction to Enthalpy 0.161119 Eh
Thermal correction to Gibbs Free Energy 0.115781 Eh
Sum of electronic and zero-point Energies -572.558668 Eh
Sum of electronic and thermal Energies -572.549086 Eh
Sum of electronic and thermal Enthalpies -572.548142 Eh
Sum of electronic and thermal Free Energies -572.593480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7550 1.6175 1.7764 4.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4362 -65.6194 -71.1654 -2.4295 6.3799 4.6915

Report data Creative Commons License
This HTML file Creative Commons License