GENERAL INFO

Title: 000012475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12743
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: -534.666887371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5297 -0.0001 -0.0006 6.5297

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3180 -72.0628 -60.8871 -0.0002 -0.0012 0.3278

JOB |

Energies

Energy Value Units
SCF Done: -534.666887074 Eh
Zero-point correction 0.145034 Eh
Thermal correction to Energy 0.154098 Eh
Thermal correction to Enthalpy 0.155042 Eh
Thermal correction to Gibbs Free Energy 0.110769 Eh
Sum of electronic and zero-point Energies -534.521854 Eh
Sum of electronic and thermal Energies -534.512789 Eh
Sum of electronic and thermal Enthalpies -534.511845 Eh
Sum of electronic and thermal Free Energies -534.556118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5297 -0.0001 -0.0003 6.5297

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1982 -72.0646 -60.8853 -0.0002 -0.0008 0.2961

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