GENERAL INFO

Title: 000062847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -542.809890152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5714 -1.0344 1.3331 1.7815

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8725 -73.2270 -79.2313 -2.3535 4.1600 5.5760

JOB |

Energies

Energy Value Units
SCF Done: -542.809891294 Eh
Zero-point correction 0.282125 Eh
Thermal correction to Energy 0.297742 Eh
Thermal correction to Enthalpy 0.298686 Eh
Thermal correction to Gibbs Free Energy 0.238032 Eh
Sum of electronic and zero-point Energies -542.527767 Eh
Sum of electronic and thermal Energies -542.512150 Eh
Sum of electronic and thermal Enthalpies -542.511206 Eh
Sum of electronic and thermal Free Energies -542.571859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5474 -0.9759 -1.3862 1.7814

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8224 -72.7884 -79.8431 2.2487 4.2818 -5.3598

Report data Creative Commons License
This HTML file Creative Commons License