GENERAL INFO

Title: 000225062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134910
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: -842.883362324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2232 -1.3235 2.4776 3.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7764 -91.2989 -113.0777 -2.8726 10.0975 1.9905

JOB |

Energies

Energy Value Units
SCF Done: -842.883355087 Eh
Zero-point correction 0.267900 Eh
Thermal correction to Energy 0.285961 Eh
Thermal correction to Enthalpy 0.286905 Eh
Thermal correction to Gibbs Free Energy 0.223168 Eh
Sum of electronic and zero-point Energies -842.615456 Eh
Sum of electronic and thermal Energies -842.597394 Eh
Sum of electronic and thermal Enthalpies -842.596450 Eh
Sum of electronic and thermal Free Energies -842.660187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4364 -1.6348 -2.0553 3.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8875 -91.9134 -110.6552 4.5974 10.5566 -5.0679

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