GENERAL INFO

Title: 000192095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -649.061994226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1833 1.1095 -3.7636 4.0983

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4555 -74.4398 -78.1226 5.7142 -1.0989 -5.2069

JOB |

Energies

Energy Value Units
SCF Done: -649.061977017 Eh
Zero-point correction 0.175348 Eh
Thermal correction to Energy 0.187634 Eh
Thermal correction to Enthalpy 0.188578 Eh
Thermal correction to Gibbs Free Energy 0.135340 Eh
Sum of electronic and zero-point Energies -648.886629 Eh
Sum of electronic and thermal Energies -648.874344 Eh
Sum of electronic and thermal Enthalpies -648.873399 Eh
Sum of electronic and thermal Free Energies -648.926637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1952 -3.9154 0.1964 4.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7761 -75.2003 -76.9060 2.7136 -5.3651 -5.6171

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