GENERAL INFO

Title: 000134099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -535.834483915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6252 2.4851 2.5710 3.6299

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4743 -58.0053 -66.4030 -2.0783 6.2101 -0.1435

JOB |

Energies

Energy Value Units
SCF Done: -535.834422483 Eh
Zero-point correction 0.165717 Eh
Thermal correction to Energy 0.176462 Eh
Thermal correction to Enthalpy 0.177406 Eh
Thermal correction to Gibbs Free Energy 0.129495 Eh
Sum of electronic and zero-point Energies -535.668706 Eh
Sum of electronic and thermal Energies -535.657960 Eh
Sum of electronic and thermal Enthalpies -535.657016 Eh
Sum of electronic and thermal Free Energies -535.704928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5766 2.7865 2.2542 3.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3655 -58.1109 -66.3871 -1.8342 6.0812 -1.3560

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