GENERAL INFO

Title: 000095836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -766.747922572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7908 3.3889 -2.1009 4.3710

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7030 -97.4062 -92.1671 7.4483 3.8352 -1.6256

JOB |

Energies

Energy Value Units
SCF Done: -766.747877060 Eh
Zero-point correction 0.260982 Eh
Thermal correction to Energy 0.275457 Eh
Thermal correction to Enthalpy 0.276402 Eh
Thermal correction to Gibbs Free Energy 0.216698 Eh
Sum of electronic and zero-point Energies -766.486895 Eh
Sum of electronic and thermal Energies -766.472420 Eh
Sum of electronic and thermal Enthalpies -766.471476 Eh
Sum of electronic and thermal Free Energies -766.531179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5973 3.6468 -1.8040 4.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3613 -97.9773 -92.4061 6.8049 4.3725 -2.1241

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