GENERAL INFO

Title: 000193631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115891
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: -647.856660711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0816 2.6674 -0.0183 3.3836

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7688 -74.4058 -78.9267 -8.8130 -0.0587 0.1101

JOB |

Energies

Energy Value Units
SCF Done: -647.856658428 Eh
Zero-point correction 0.152229 Eh
Thermal correction to Energy 0.164285 Eh
Thermal correction to Enthalpy 0.165229 Eh
Thermal correction to Gibbs Free Energy 0.113358 Eh
Sum of electronic and zero-point Energies -647.704429 Eh
Sum of electronic and thermal Energies -647.692374 Eh
Sum of electronic and thermal Enthalpies -647.691430 Eh
Sum of electronic and thermal Free Energies -647.743300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1042 2.6497 0.0032 3.3836

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7662 -74.3893 -78.9266 -8.8510 0.0027 0.0135

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