GENERAL INFO

Title: 000068073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 O 4
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: -609.818502914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5216 -3.4520 -0.4501 4.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9498 -68.0242 -70.5741 -9.5223 -2.6356 3.0771

JOB |

Energies

Energy Value Units
SCF Done: -609.818504476 Eh
Zero-point correction 0.146029 Eh
Thermal correction to Energy 0.156886 Eh
Thermal correction to Enthalpy 0.157830 Eh
Thermal correction to Gibbs Free Energy 0.110020 Eh
Sum of electronic and zero-point Energies -609.672476 Eh
Sum of electronic and thermal Energies -609.661618 Eh
Sum of electronic and thermal Enthalpies -609.660674 Eh
Sum of electronic and thermal Free Energies -609.708485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6195 3.4081 0.0108 4.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2036 -65.3752 -71.8067 9.5941 0.0139 -0.0177

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