GENERAL INFO

Title: 000156204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -503.541066040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0591 0.2671 1.9090 1.9285

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5149 -65.8055 -74.8664 2.9134 3.4476 0.3876

JOB |

Energies

Energy Value Units
SCF Done: -503.541084454 Eh
Zero-point correction 0.254197 Eh
Thermal correction to Energy 0.268344 Eh
Thermal correction to Enthalpy 0.269288 Eh
Thermal correction to Gibbs Free Energy 0.214269 Eh
Sum of electronic and zero-point Energies -503.286888 Eh
Sum of electronic and thermal Energies -503.272740 Eh
Sum of electronic and thermal Enthalpies -503.271796 Eh
Sum of electronic and thermal Free Energies -503.326816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 -0.2914 -1.9065 1.9287

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4438 -65.6643 -75.1060 -2.9875 -3.0022 0.2184

Report data Creative Commons License
This HTML file Creative Commons License