GENERAL INFO

Title: 000138261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72276
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: -457.334118605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6984 5.4431 1.7555 5.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9067 -53.5756 -47.8241 0.7365 0.7687 -1.6244

JOB |

Energies

Energy Value Units
SCF Done: -457.334095831 Eh
Zero-point correction 0.110462 Eh
Thermal correction to Energy 0.117854 Eh
Thermal correction to Enthalpy 0.118798 Eh
Thermal correction to Gibbs Free Energy 0.077879 Eh
Sum of electronic and zero-point Energies -457.223634 Eh
Sum of electronic and thermal Energies -457.216242 Eh
Sum of electronic and thermal Enthalpies -457.215298 Eh
Sum of electronic and thermal Free Energies -457.256217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2519 5.3577 1.7108 5.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6399 -54.6687 -47.7109 1.8368 -0.0480 -1.5813

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