GENERAL INFO

Title: 000242159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O2
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: -773.505219180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2027 -2.0738 -0.0062 2.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4635 -110.2393 -107.4579 -0.4568 -0.2349 0.4031

JOB |

Energies

Energy Value Units
SCF Done: -773.505212375 Eh
Zero-point correction 0.363921 Eh
Thermal correction to Energy 0.382655 Eh
Thermal correction to Enthalpy 0.383599 Eh
Thermal correction to Gibbs Free Energy 0.317293 Eh
Sum of electronic and zero-point Energies -773.141291 Eh
Sum of electronic and thermal Energies -773.122558 Eh
Sum of electronic and thermal Enthalpies -773.121614 Eh
Sum of electronic and thermal Free Energies -773.187919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2196 -2.0720 0.0209 2.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3944 -110.1598 -107.4621 -0.1039 -0.2664 0.4404

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