GENERAL INFO

Title: 000098077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -610.762300867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2427 -1.1196 -0.0481 1.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8877 -71.7593 -77.6833 -18.3653 -0.7231 0.1742

JOB |

Energies

Energy Value Units
SCF Done: -610.762302513 Eh
Zero-point correction 0.154038 Eh
Thermal correction to Energy 0.165669 Eh
Thermal correction to Enthalpy 0.166613 Eh
Thermal correction to Gibbs Free Energy 0.115069 Eh
Sum of electronic and zero-point Energies -610.608264 Eh
Sum of electronic and thermal Energies -610.596633 Eh
Sum of electronic and thermal Enthalpies -610.595689 Eh
Sum of electronic and thermal Free Energies -610.647233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2342 1.1300 0.0002 1.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8114 -71.9854 -77.6880 18.5729 -0.0024 0.0084

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