GENERAL INFO

Title: 000001183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -534.625989263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3271 -0.2992 0.0004 3.3405

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4023 -41.8878 -66.3025 -0.6947 -0.0032 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -534.625991181 Eh
Zero-point correction 0.142491 Eh
Thermal correction to Energy 0.152747 Eh
Thermal correction to Enthalpy 0.153691 Eh
Thermal correction to Gibbs Free Energy 0.106884 Eh
Sum of electronic and zero-point Energies -534.483500 Eh
Sum of electronic and thermal Energies -534.473244 Eh
Sum of electronic and thermal Enthalpies -534.472300 Eh
Sum of electronic and thermal Free Energies -534.519107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3378 -0.1340 0.0004 3.3405

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5306 -42.0757 -66.3028 -2.6809 -0.0032 0.0000

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