GENERAL INFO

Title: 000233194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O3
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: -843.904099474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7117 -0.7549 1.6720 1.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6936 -111.6908 -112.3815 2.2877 0.6784 -3.9540

JOB |

Energies

Energy Value Units
SCF Done: -843.904089330 Eh
Zero-point correction 0.279096 Eh
Thermal correction to Energy 0.296757 Eh
Thermal correction to Enthalpy 0.297701 Eh
Thermal correction to Gibbs Free Energy 0.230213 Eh
Sum of electronic and zero-point Energies -843.624993 Eh
Sum of electronic and thermal Energies -843.607333 Eh
Sum of electronic and thermal Enthalpies -843.606389 Eh
Sum of electronic and thermal Free Energies -843.673876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5862 1.4993 -1.1315 1.9676

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0970 -107.4873 -115.6538 -4.9723 -2.2668 -1.7730

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