GENERAL INFO

Title: 000249223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22O2
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: -658.161073648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0097 0.6410 -0.4425 1.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8638 -97.1331 -89.5435 -2.0512 1.6871 -0.5460

JOB |

Energies

Energy Value Units
SCF Done: -658.161048504 Eh
Zero-point correction 0.328712 Eh
Thermal correction to Energy 0.342765 Eh
Thermal correction to Enthalpy 0.343710 Eh
Thermal correction to Gibbs Free Energy 0.288713 Eh
Sum of electronic and zero-point Energies -657.832336 Eh
Sum of electronic and thermal Energies -657.818283 Eh
Sum of electronic and thermal Enthalpies -657.817339 Eh
Sum of electronic and thermal Free Energies -657.872336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0043 0.6581 -0.4296 1.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8519 -97.1050 -89.5489 -2.1640 1.6747 -0.7449

Report data Creative Commons License
This HTML file Creative Commons License