GENERAL INFO

Title: 000230965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140457
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: -773.503927749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6766 -0.0526 1.0683 1.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6990 -106.6357 -111.9333 2.8126 2.3404 1.5935

JOB |

Energies

Energy Value Units
SCF Done: -773.503917772 Eh
Zero-point correction 0.362323 Eh
Thermal correction to Energy 0.381587 Eh
Thermal correction to Enthalpy 0.382531 Eh
Thermal correction to Gibbs Free Energy 0.314430 Eh
Sum of electronic and zero-point Energies -773.141595 Eh
Sum of electronic and thermal Energies -773.122331 Eh
Sum of electronic and thermal Enthalpies -773.121387 Eh
Sum of electronic and thermal Free Energies -773.189488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6747 0.0734 -1.0701 1.9888

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1653 -106.7059 -111.8601 -2.7201 -2.2641 1.5955

Report data Creative Commons License
This HTML file Creative Commons License