GENERAL INFO

Title: 000084968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 O 3
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: -697.578653874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0691 1.5073 0.0025 1.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9403 -96.0565 -93.6802 3.6016 -0.1179 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -697.578653852 Eh
Zero-point correction 0.364570 Eh
Thermal correction to Energy 0.385211 Eh
Thermal correction to Enthalpy 0.386155 Eh
Thermal correction to Gibbs Free Energy 0.311222 Eh
Sum of electronic and zero-point Energies -697.214084 Eh
Sum of electronic and thermal Energies -697.193443 Eh
Sum of electronic and thermal Enthalpies -697.192499 Eh
Sum of electronic and thermal Free Energies -697.267432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0686 1.5073 -0.0024 1.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9371 -96.0755 -93.6804 3.5915 -0.1219 0.0007

Report data Creative Commons License
This HTML file Creative Commons License