GENERAL INFO

Title: 000246069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151943
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: -766.746122170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9421 1.3663 1.9309 3.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6807 -97.4224 -90.2371 -4.5457 6.9727 4.1735

JOB |

Energies

Energy Value Units
SCF Done: -766.746203681 Eh
Zero-point correction 0.259585 Eh
Thermal correction to Energy 0.275034 Eh
Thermal correction to Enthalpy 0.275979 Eh
Thermal correction to Gibbs Free Energy 0.215915 Eh
Sum of electronic and zero-point Energies -766.486618 Eh
Sum of electronic and thermal Energies -766.471169 Eh
Sum of electronic and thermal Enthalpies -766.470225 Eh
Sum of electronic and thermal Free Energies -766.530288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9168 -2.2633 0.7905 3.7756

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7963 -92.1408 -93.0250 -2.6343 -10.3923 -4.2667

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