GENERAL INFO

Title: 000263172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167860
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: -572.684466156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3260 1.4498 0.0887 3.6293

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3829 -66.1009 -73.7797 6.8660 0.7084 0.5900

JOB |

Energies

Energy Value Units
SCF Done: -572.684457055 Eh
Zero-point correction 0.147452 Eh
Thermal correction to Energy 0.158476 Eh
Thermal correction to Enthalpy 0.159420 Eh
Thermal correction to Gibbs Free Energy 0.109381 Eh
Sum of electronic and zero-point Energies -572.537005 Eh
Sum of electronic and thermal Energies -572.525981 Eh
Sum of electronic and thermal Enthalpies -572.525037 Eh
Sum of electronic and thermal Free Energies -572.575077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2582 -1.5987 -0.0238 3.6293

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4829 -66.4344 -73.8260 5.8905 -0.0800 -0.0959

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