GENERAL INFO

Title: 000152995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 O 4
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: -647.854435040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5679 -5.7109 -0.0006 6.7339

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4296 -73.0465 -75.4234 -2.6793 0.0021 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -647.854440731 Eh
Zero-point correction 0.154302 Eh
Thermal correction to Energy 0.165306 Eh
Thermal correction to Enthalpy 0.166250 Eh
Thermal correction to Gibbs Free Energy 0.117696 Eh
Sum of electronic and zero-point Energies -647.700139 Eh
Sum of electronic and thermal Energies -647.689135 Eh
Sum of electronic and thermal Enthalpies -647.688191 Eh
Sum of electronic and thermal Free Energies -647.736745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4891 -5.7594 0.0007 6.7339

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8165 -73.0869 -75.4235 3.0260 0.0023 -0.0005

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