GENERAL INFO

Title: 000226656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O4
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: -842.915440846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1416 -4.9404 -0.8652 5.1439

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4645 -107.5830 -108.9857 5.7595 2.3522 -5.0872

JOB |

Energies

Energy Value Units
SCF Done: -842.915464483 Eh
Zero-point correction 0.269657 Eh
Thermal correction to Energy 0.286987 Eh
Thermal correction to Enthalpy 0.287931 Eh
Thermal correction to Gibbs Free Energy 0.223016 Eh
Sum of electronic and zero-point Energies -842.645807 Eh
Sum of electronic and thermal Energies -842.628478 Eh
Sum of electronic and thermal Enthalpies -842.627534 Eh
Sum of electronic and thermal Free Energies -842.692449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1839 -4.8735 -1.1421 5.1436

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2794 -107.6031 -108.8758 5.0969 3.3663 -3.6747

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