GENERAL INFO

Title: 000013010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 O 3
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: -457.356839340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 5.9170 -0.0024 5.9170

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7085 -53.7079 -50.0513 0.0013 -0.0041 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -457.356839339 Eh
Zero-point correction 0.107354 Eh
Thermal correction to Energy 0.116414 Eh
Thermal correction to Enthalpy 0.117358 Eh
Thermal correction to Gibbs Free Energy 0.072905 Eh
Sum of electronic and zero-point Energies -457.249486 Eh
Sum of electronic and thermal Energies -457.240425 Eh
Sum of electronic and thermal Enthalpies -457.239481 Eh
Sum of electronic and thermal Free Energies -457.283934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 5.9170 -0.0008 5.9170

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7085 -54.4698 -50.0513 -0.0002 -0.0023 0.0037

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