GENERAL INFO

Title: 000170987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108149
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: -535.843862141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0221 2.6922 -2.6180 6.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0059 -60.7094 -64.9048 5.7405 0.9122 -0.4119

JOB |

Energies

Energy Value Units
SCF Done: -535.843858159 Eh
Zero-point correction 0.170166 Eh
Thermal correction to Energy 0.178552 Eh
Thermal correction to Enthalpy 0.179496 Eh
Thermal correction to Gibbs Free Energy 0.136546 Eh
Sum of electronic and zero-point Energies -535.673692 Eh
Sum of electronic and thermal Energies -535.665307 Eh
Sum of electronic and thermal Enthalpies -535.664362 Eh
Sum of electronic and thermal Free Energies -535.707312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9221 2.5708 -2.9127 6.2706

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2412 -60.8917 -65.1409 5.9856 -0.0434 -0.2098

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