GENERAL INFO

Title: 000023889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -504.711489269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1504 2.3971 0.4014 3.2452

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7814 -70.5141 -70.9682 -12.4803 -4.2200 -0.4674

JOB |

Energies

Energy Value Units
SCF Done: -504.711500650 Eh
Zero-point correction 0.277879 Eh
Thermal correction to Energy 0.292690 Eh
Thermal correction to Enthalpy 0.293634 Eh
Thermal correction to Gibbs Free Energy 0.233851 Eh
Sum of electronic and zero-point Energies -504.433621 Eh
Sum of electronic and thermal Energies -504.418811 Eh
Sum of electronic and thermal Enthalpies -504.417866 Eh
Sum of electronic and thermal Free Energies -504.477650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1491 -2.4109 -0.3166 3.2452

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8610 -70.5712 -70.9278 12.6818 3.7774 -0.4692

Report data Creative Commons License
This HTML file Creative Commons License