GENERAL INFO

Title: 000228985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O
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: -619.863162538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1277 1.0506 -0.2163 3.3065

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1920 -85.7916 -92.5337 -2.9078 2.6803 -2.2608

JOB |

Energies

Energy Value Units
SCF Done: -619.863152698 Eh
Zero-point correction 0.300620 Eh
Thermal correction to Energy 0.317619 Eh
Thermal correction to Enthalpy 0.318563 Eh
Thermal correction to Gibbs Free Energy 0.254069 Eh
Sum of electronic and zero-point Energies -619.562533 Eh
Sum of electronic and thermal Energies -619.545533 Eh
Sum of electronic and thermal Enthalpies -619.544589 Eh
Sum of electronic and thermal Free Energies -619.609083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2428 -0.6321 0.1473 3.3071

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3770 -85.2506 -92.7008 -0.4983 -2.0993 -2.2608

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