GENERAL INFO

Title: 000297737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24O2
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: -659.372581388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2706 1.0813 1.2915 2.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2953 -95.3009 -94.9080 -6.3424 -6.8453 -3.3796

JOB |

Energies

Energy Value Units
SCF Done: -659.372515457 Eh
Zero-point correction 0.346540 Eh
Thermal correction to Energy 0.363496 Eh
Thermal correction to Enthalpy 0.364440 Eh
Thermal correction to Gibbs Free Energy 0.299822 Eh
Sum of electronic and zero-point Energies -659.025975 Eh
Sum of electronic and thermal Energies -659.009019 Eh
Sum of electronic and thermal Enthalpies -659.008075 Eh
Sum of electronic and thermal Free Energies -659.072694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2458 -1.1491 -1.2566 2.1099

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2741 -95.6264 -94.9371 6.7173 6.6941 -3.5120

Report data Creative Commons License
This HTML file Creative Commons License