GENERAL INFO

Title: 000021616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14200
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: -610.799930390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -6.8603 0.0004 6.8603

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1980 -80.7761 -74.3521 -0.0007 0.0018 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -610.799930387 Eh
Zero-point correction 0.153756 Eh
Thermal correction to Energy 0.165403 Eh
Thermal correction to Enthalpy 0.166347 Eh
Thermal correction to Gibbs Free Energy 0.115710 Eh
Sum of electronic and zero-point Energies -610.646175 Eh
Sum of electronic and thermal Energies -610.634528 Eh
Sum of electronic and thermal Enthalpies -610.633583 Eh
Sum of electronic and thermal Free Energies -610.684220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 6.8603 0.0004 6.8603

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1980 -80.7737 -74.3521 -0.0002 -0.0018 -0.0005

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