GENERAL INFO

Title: 000119219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89199
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: -534.635183748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6981 -1.3497 -1.6024 2.2083

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8132 -60.8571 -67.9074 12.3983 -12.6277 -0.1570

JOB |

Energies

Energy Value Units
SCF Done: -534.635152109 Eh
Zero-point correction 0.141562 Eh
Thermal correction to Energy 0.152074 Eh
Thermal correction to Enthalpy 0.153018 Eh
Thermal correction to Gibbs Free Energy 0.104782 Eh
Sum of electronic and zero-point Energies -534.493590 Eh
Sum of electronic and thermal Energies -534.483078 Eh
Sum of electronic and thermal Enthalpies -534.482134 Eh
Sum of electronic and thermal Free Energies -534.530370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5541 -0.7752 1.9921 2.2083

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5469 -58.4543 -67.9257 -16.3653 -7.3875 -1.8134

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