GENERAL INFO

Title: 000020594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13734
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: -457.322467522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0437 0.3617 1.5573 2.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1758 -51.8838 -48.0260 -4.7662 1.7312 0.6148

JOB |

Energies

Energy Value Units
SCF Done: -457.322440254 Eh
Zero-point correction 0.106987 Eh
Thermal correction to Energy 0.115750 Eh
Thermal correction to Enthalpy 0.116694 Eh
Thermal correction to Gibbs Free Energy 0.072575 Eh
Sum of electronic and zero-point Energies -457.215453 Eh
Sum of electronic and thermal Energies -457.206690 Eh
Sum of electronic and thermal Enthalpies -457.205746 Eh
Sum of electronic and thermal Free Energies -457.249865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7188 -0.9508 1.6955 2.5949

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2211 -56.0479 -47.4357 -9.1144 -0.2547 -0.5693

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