GENERAL INFO

Title: 000007391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -467.645740911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1622 1.3657 0.8291 1.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0316 -69.7875 -70.8283 -6.6735 -3.7931 0.1303

JOB |

Energies

Energy Value Units
SCF Done: -467.645750977 Eh
Zero-point correction 0.280739 Eh
Thermal correction to Energy 0.293507 Eh
Thermal correction to Enthalpy 0.294451 Eh
Thermal correction to Gibbs Free Energy 0.242725 Eh
Sum of electronic and zero-point Energies -467.365012 Eh
Sum of electronic and thermal Energies -467.352244 Eh
Sum of electronic and thermal Enthalpies -467.351300 Eh
Sum of electronic and thermal Free Energies -467.403026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1686 -1.3889 0.7801 1.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1230 -69.8570 -70.7423 -6.8108 3.5879 -0.1733

Report data Creative Commons License
This HTML file Creative Commons License