GENERAL INFO

Title: 000255224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156700
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: -764.411276614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8866 3.8480 1.0336 4.9201

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7415 -100.2913 -95.8958 -10.5096 5.7323 -6.8662

JOB |

Energies

Energy Value Units
SCF Done: -764.411290417 Eh
Zero-point correction 0.213200 Eh
Thermal correction to Energy 0.228019 Eh
Thermal correction to Enthalpy 0.228963 Eh
Thermal correction to Gibbs Free Energy 0.169444 Eh
Sum of electronic and zero-point Energies -764.198091 Eh
Sum of electronic and thermal Energies -764.183271 Eh
Sum of electronic and thermal Enthalpies -764.182327 Eh
Sum of electronic and thermal Free Energies -764.241847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0899 3.7904 -0.5396 4.9199

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8117 -100.8671 -96.2044 12.2836 3.4420 5.9266

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