GENERAL INFO

Title: 000141860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 O 1
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: -468.840714567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8190 -0.0155 -0.3454 1.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6772 -71.4548 -71.7759 3.7572 2.5113 0.5662

JOB |

Energies

Energy Value Units
SCF Done: -468.840718230 Eh
Zero-point correction 0.300188 Eh
Thermal correction to Energy 0.315336 Eh
Thermal correction to Enthalpy 0.316280 Eh
Thermal correction to Gibbs Free Energy 0.257948 Eh
Sum of electronic and zero-point Energies -468.540530 Eh
Sum of electronic and thermal Energies -468.525382 Eh
Sum of electronic and thermal Enthalpies -468.524438 Eh
Sum of electronic and thermal Free Energies -468.582770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8182 -0.0089 0.3496 1.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7297 -71.4398 -71.7864 -3.7828 2.5461 -0.5579

Report data Creative Commons License
This HTML file Creative Commons License