GENERAL INFO

Title: 000008131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 2
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: -386.954996556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1244 -0.3558 0.0106 0.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9918 -51.2903 -50.5680 11.8254 -0.0230 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -386.954996156 Eh
Zero-point correction 0.193826 Eh
Thermal correction to Energy 0.204745 Eh
Thermal correction to Enthalpy 0.205690 Eh
Thermal correction to Gibbs Free Energy 0.156602 Eh
Sum of electronic and zero-point Energies -386.761171 Eh
Sum of electronic and thermal Energies -386.750251 Eh
Sum of electronic and thermal Enthalpies -386.749307 Eh
Sum of electronic and thermal Free Energies -386.798395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1216 -0.3567 0.0109 0.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8081 -51.4750 -50.5680 11.7748 -0.0353 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License