GENERAL INFO

Title: 000061018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -387.864548004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8959 -0.9434 -1.7724 2.1987

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3789 -48.5944 -59.9150 -2.0399 2.8275 0.4524

JOB |

Energies

Energy Value Units
SCF Done: -387.864559151 Eh
Zero-point correction 0.196766 Eh
Thermal correction to Energy 0.208528 Eh
Thermal correction to Enthalpy 0.209472 Eh
Thermal correction to Gibbs Free Energy 0.160215 Eh
Sum of electronic and zero-point Energies -387.667793 Eh
Sum of electronic and thermal Energies -387.656031 Eh
Sum of electronic and thermal Enthalpies -387.655087 Eh
Sum of electronic and thermal Free Energies -387.704344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7429 -1.0638 -1.7749 2.1986

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6177 -48.5196 -60.0833 -0.8383 2.9851 -0.2230

Report data Creative Commons License
This HTML file Creative Commons License