GENERAL INFO

Title: 000249295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153435
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: -619.865788677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8350 0.0727 0.8964 2.0436

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9520 -84.3190 -90.7643 3.6364 -10.5646 -2.6893

JOB |

Energies

Energy Value Units
SCF Done: -619.865805686 Eh
Zero-point correction 0.306280 Eh
Thermal correction to Energy 0.321056 Eh
Thermal correction to Enthalpy 0.322000 Eh
Thermal correction to Gibbs Free Energy 0.263257 Eh
Sum of electronic and zero-point Energies -619.559526 Eh
Sum of electronic and thermal Energies -619.544750 Eh
Sum of electronic and thermal Enthalpies -619.543806 Eh
Sum of electronic and thermal Free Energies -619.602548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8281 0.0437 0.9121 2.0434

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6881 -84.7036 -91.0070 5.1210 10.5827 1.9976

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