GENERAL INFO

Title: 000002285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/303
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: -534.660348797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3383 0.0004 0.2840 1.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1470 -56.7405 -70.6775 0.0048 -2.9280 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -534.660349327 Eh
Zero-point correction 0.143986 Eh
Thermal correction to Energy 0.153046 Eh
Thermal correction to Enthalpy 0.153991 Eh
Thermal correction to Gibbs Free Energy 0.108092 Eh
Sum of electronic and zero-point Energies -534.516364 Eh
Sum of electronic and thermal Energies -534.507303 Eh
Sum of electronic and thermal Enthalpies -534.506359 Eh
Sum of electronic and thermal Free Energies -534.552257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3398 0.0002 -0.2769 1.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7423 -56.7405 -70.7034 -0.0067 -2.8847 -0.0098

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