GENERAL INFO

Title: 000020310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14945
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: -647.888975358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5084 2.1392 1.4165 3.5882

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3699 -71.1832 -79.3450 -2.9821 -4.8482 -5.8731

JOB |

Energies

Energy Value Units
SCF Done: -647.888956605 Eh
Zero-point correction 0.152383 Eh
Thermal correction to Energy 0.164677 Eh
Thermal correction to Enthalpy 0.165621 Eh
Thermal correction to Gibbs Free Energy 0.112225 Eh
Sum of electronic and zero-point Energies -647.736574 Eh
Sum of electronic and thermal Energies -647.724279 Eh
Sum of electronic and thermal Enthalpies -647.723335 Eh
Sum of electronic and thermal Free Energies -647.776731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2716 -2.3354 1.5032 3.5880

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5444 -71.5645 -79.7392 -1.7935 3.4686 6.5051

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