GENERAL INFO

Title: 000283049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O3
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: -808.226873286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6132 -0.6241 -3.5649 5.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5712 -113.9526 -107.7235 -4.5688 -10.9707 3.6169

JOB |

Energies

Energy Value Units
SCF Done: -808.226866719 Eh
Zero-point correction 0.319828 Eh
Thermal correction to Energy 0.336800 Eh
Thermal correction to Enthalpy 0.337744 Eh
Thermal correction to Gibbs Free Energy 0.275240 Eh
Sum of electronic and zero-point Energies -807.907039 Eh
Sum of electronic and thermal Energies -807.890066 Eh
Sum of electronic and thermal Enthalpies -807.889122 Eh
Sum of electronic and thermal Free Energies -807.951627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5818 0.5900 3.6107 5.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0851 -113.8890 -108.0117 4.7362 11.3234 3.5900

Report data Creative Commons License
This HTML file Creative Commons License