GENERAL INFO

Title: 000000691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -572.703776588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9002 -0.6938 -0.3475 3.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6946 -72.3635 -69.4970 -0.7493 0.7866 -3.3883

JOB |

Energies

Energy Value Units
SCF Done: -572.703773653 Eh
Zero-point correction 0.148981 Eh
Thermal correction to Energy 0.159573 Eh
Thermal correction to Enthalpy 0.160517 Eh
Thermal correction to Gibbs Free Energy 0.111781 Eh
Sum of electronic and zero-point Energies -572.554792 Eh
Sum of electronic and thermal Energies -572.544201 Eh
Sum of electronic and thermal Enthalpies -572.543257 Eh
Sum of electronic and thermal Free Energies -572.591993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8890 -0.6067 -0.5483 3.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9591 -69.4063 -72.5887 -0.6472 0.2870 -3.2954

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