GENERAL INFO

Title: 000283478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6O3
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: -457.346187135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7028 2.7969 0.0002 3.8894

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8597 -59.0156 -53.1468 8.1115 0.0012 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -457.346191112 Eh
Zero-point correction 0.108435 Eh
Thermal correction to Energy 0.116859 Eh
Thermal correction to Enthalpy 0.117804 Eh
Thermal correction to Gibbs Free Energy 0.075241 Eh
Sum of electronic and zero-point Energies -457.237756 Eh
Sum of electronic and thermal Energies -457.229332 Eh
Sum of electronic and thermal Enthalpies -457.228387 Eh
Sum of electronic and thermal Free Energies -457.270950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3705 -3.0835 -0.0002 3.8894

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2683 -60.8766 -53.1472 -6.3220 -0.0011 -0.0008

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