GENERAL INFO

Title: 000287916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O
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: -466.424408031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0280 1.1410 0.9062 1.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6555 -68.9443 -69.9640 0.7377 2.1791 -1.5776

JOB |

Energies

Energy Value Units
SCF Done: -466.424384510 Eh
Zero-point correction 0.256822 Eh
Thermal correction to Energy 0.269371 Eh
Thermal correction to Enthalpy 0.270315 Eh
Thermal correction to Gibbs Free Energy 0.218275 Eh
Sum of electronic and zero-point Energies -466.167563 Eh
Sum of electronic and thermal Energies -466.155014 Eh
Sum of electronic and thermal Enthalpies -466.154069 Eh
Sum of electronic and thermal Free Energies -466.206110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0462 -0.3289 -1.4189 1.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5043 -67.9361 -71.4663 0.5581 -1.8342 0.0719

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