GENERAL INFO

Title: 000232892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O5
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: -916.849237756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7835 1.9586 3.9163 4.7280

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2986 -114.3351 -118.8294 -7.7326 -17.6518 5.3852

JOB |

Energies

Energy Value Units
SCF Done: -916.849233841 Eh
Zero-point correction 0.252469 Eh
Thermal correction to Energy 0.270718 Eh
Thermal correction to Enthalpy 0.271662 Eh
Thermal correction to Gibbs Free Energy 0.203393 Eh
Sum of electronic and zero-point Energies -916.596765 Eh
Sum of electronic and thermal Energies -916.578516 Eh
Sum of electronic and thermal Enthalpies -916.577571 Eh
Sum of electronic and thermal Free Energies -916.645841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7719 -1.9222 -3.9395 4.7280

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0209 -114.7118 -118.6865 7.3129 17.5100 5.1685

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