GENERAL INFO

Title: 000244756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148978
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: -457.348016226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7170 -1.0094 -0.0001 1.2382

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0212 -48.4350 -53.1132 -2.9338 0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -457.348011656 Eh
Zero-point correction 0.109016 Eh
Thermal correction to Energy 0.116629 Eh
Thermal correction to Enthalpy 0.117573 Eh
Thermal correction to Gibbs Free Energy 0.076465 Eh
Sum of electronic and zero-point Energies -457.238995 Eh
Sum of electronic and thermal Energies -457.231383 Eh
Sum of electronic and thermal Enthalpies -457.230438 Eh
Sum of electronic and thermal Free Energies -457.271546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6518 -1.0528 0.0001 1.2383

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6093 -48.7257 -53.1129 2.8243 0.0002 0.0000

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