GENERAL INFO

Title: 000021063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14570
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: -466.428667186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1353 2.1926 1.9408 3.1405

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4617 -71.3867 -70.0117 6.2297 4.9928 -2.5901

JOB |

Energies

Energy Value Units
SCF Done: -466.428618916 Eh
Zero-point correction 0.255185 Eh
Thermal correction to Energy 0.268607 Eh
Thermal correction to Enthalpy 0.269551 Eh
Thermal correction to Gibbs Free Energy 0.215820 Eh
Sum of electronic and zero-point Energies -466.173433 Eh
Sum of electronic and thermal Energies -466.160012 Eh
Sum of electronic and thermal Enthalpies -466.159068 Eh
Sum of electronic and thermal Free Energies -466.212799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0469 2.4022 -1.7311 3.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1231 -72.7280 -69.2257 -6.8404 4.3636 2.4923

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