GENERAL INFO

Title: 000032734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -765.592499130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8171 0.8395 -1.6040 3.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1053 -94.3855 -92.3717 -0.4807 2.5705 2.0575

JOB |

Energies

Energy Value Units
SCF Done: -765.592489351 Eh
Zero-point correction 0.238317 Eh
Thermal correction to Energy 0.253430 Eh
Thermal correction to Enthalpy 0.254374 Eh
Thermal correction to Gibbs Free Energy 0.193778 Eh
Sum of electronic and zero-point Energies -765.354173 Eh
Sum of electronic and thermal Energies -765.339060 Eh
Sum of electronic and thermal Enthalpies -765.338116 Eh
Sum of electronic and thermal Free Energies -765.398711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8075 0.6225 1.7163 3.3489

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2058 -93.9461 -92.7829 -0.1882 2.4372 -2.2965

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