GENERAL INFO

Title: 000154890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97338
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: -535.791909497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2227 -5.6940 2.6867 6.3000

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3609 -67.0490 -62.6519 1.2668 -4.0401 8.4716

JOB |

Energies

Energy Value Units
SCF Done: -535.791909615 Eh
Zero-point correction 0.163793 Eh
Thermal correction to Energy 0.174914 Eh
Thermal correction to Enthalpy 0.175858 Eh
Thermal correction to Gibbs Free Energy 0.125986 Eh
Sum of electronic and zero-point Energies -535.628117 Eh
Sum of electronic and thermal Energies -535.616996 Eh
Sum of electronic and thermal Enthalpies -535.616051 Eh
Sum of electronic and thermal Free Energies -535.665924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3409 -5.6936 2.6754 6.3000

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5058 -67.4404 -62.4140 1.3068 -4.0384 8.3844

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