GENERAL INFO

Title: 000007478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -534.663046491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1162 -2.7880 0.0004 4.1813

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8028 -60.5351 -66.3329 0.8421 -0.0007 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -534.663043780 Eh
Zero-point correction 0.143947 Eh
Thermal correction to Energy 0.153914 Eh
Thermal correction to Enthalpy 0.154858 Eh
Thermal correction to Gibbs Free Energy 0.108268 Eh
Sum of electronic and zero-point Energies -534.519097 Eh
Sum of electronic and thermal Energies -534.509130 Eh
Sum of electronic and thermal Enthalpies -534.508186 Eh
Sum of electronic and thermal Free Energies -534.554776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1372 -2.7643 0.0004 4.1813

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9574 -60.8571 -66.3328 1.1378 -0.0003 -0.0026

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