GENERAL INFO

Title: 000269307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O4
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: -766.808734450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2557 -2.7872 1.5882 3.9216

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6038 -93.3483 -101.2888 10.8535 3.0997 -0.9334

JOB |

Energies

Energy Value Units
SCF Done: -766.808731377 Eh
Zero-point correction 0.258811 Eh
Thermal correction to Energy 0.275807 Eh
Thermal correction to Enthalpy 0.276751 Eh
Thermal correction to Gibbs Free Energy 0.210390 Eh
Sum of electronic and zero-point Energies -766.549920 Eh
Sum of electronic and thermal Energies -766.532925 Eh
Sum of electronic and thermal Enthalpies -766.531980 Eh
Sum of electronic and thermal Free Energies -766.598342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3270 -2.4037 2.0461 3.9216

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5478 -93.4465 -100.8995 12.0308 1.9639 -1.8321

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