GENERAL INFO

Title: 000108399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -466.420735580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6653 0.5742 0.4386 0.9822

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6291 -67.7486 -69.9680 4.2848 -1.1629 -1.5900

JOB |

Energies

Energy Value Units
SCF Done: -466.420745346 Eh
Zero-point correction 0.258224 Eh
Thermal correction to Energy 0.269502 Eh
Thermal correction to Enthalpy 0.270446 Eh
Thermal correction to Gibbs Free Energy 0.221953 Eh
Sum of electronic and zero-point Energies -466.162521 Eh
Sum of electronic and thermal Energies -466.151244 Eh
Sum of electronic and thermal Enthalpies -466.150300 Eh
Sum of electronic and thermal Free Energies -466.198793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6678 -0.6098 0.3831 0.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5019 -68.0064 -69.7321 4.1305 1.5289 1.7158

Report data Creative Commons License
This HTML file Creative Commons License