GENERAL INFO

Title: 000006810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3342
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: -534.649964456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5378 -1.8351 2.1449 5.3441

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9188 -70.2391 -60.5502 -1.7342 -1.0710 5.9336

JOB |

Energies

Energy Value Units
SCF Done: -534.649979299 Eh
Zero-point correction 0.144933 Eh
Thermal correction to Energy 0.153970 Eh
Thermal correction to Enthalpy 0.154914 Eh
Thermal correction to Gibbs Free Energy 0.110232 Eh
Sum of electronic and zero-point Energies -534.505047 Eh
Sum of electronic and thermal Energies -534.496009 Eh
Sum of electronic and thermal Enthalpies -534.495065 Eh
Sum of electronic and thermal Free Energies -534.539747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5525 -1.7351 2.1965 5.3442

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7732 -70.0692 -60.9916 -1.7296 -1.2715 6.2351

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