GENERAL INFO

Title: 000078214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53270
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: -535.854017776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1736 0.4674 0.0002 0.4986

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7947 -59.2936 -68.2494 0.7591 -0.0003 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -535.854016025 Eh
Zero-point correction 0.163823 Eh
Thermal correction to Energy 0.175353 Eh
Thermal correction to Enthalpy 0.176297 Eh
Thermal correction to Gibbs Free Energy 0.127802 Eh
Sum of electronic and zero-point Energies -535.690193 Eh
Sum of electronic and thermal Energies -535.678663 Eh
Sum of electronic and thermal Enthalpies -535.677719 Eh
Sum of electronic and thermal Free Energies -535.726214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1718 0.4681 0.0002 0.4986

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7874 -59.3306 -68.2494 0.7570 -0.0003 0.0045

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