GENERAL INFO

Title: 000223006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O4
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: -764.392224675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0455 2.5357 -0.7035 5.6905

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8468 -88.3205 -94.8427 -8.4369 0.6373 -0.7196

JOB |

Energies

Energy Value Units
SCF Done: -764.392284293 Eh
Zero-point correction 0.214208 Eh
Thermal correction to Energy 0.228550 Eh
Thermal correction to Enthalpy 0.229494 Eh
Thermal correction to Gibbs Free Energy 0.172957 Eh
Sum of electronic and zero-point Energies -764.178077 Eh
Sum of electronic and thermal Energies -764.163734 Eh
Sum of electronic and thermal Enthalpies -764.162790 Eh
Sum of electronic and thermal Free Energies -764.219328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9550 -2.7972 0.0000 5.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9077 -88.3145 -94.9294 -7.4008 0.0158 0.0111

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