GENERAL INFO

Title: 000231768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139808
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: -619.874817544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6823 -0.0557 2.2003 2.7703

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3553 -84.4826 -95.6475 -0.1933 7.2972 0.1888

JOB |

Energies

Energy Value Units
SCF Done: -619.874833663 Eh
Zero-point correction 0.300499 Eh
Thermal correction to Energy 0.317861 Eh
Thermal correction to Enthalpy 0.318805 Eh
Thermal correction to Gibbs Free Energy 0.254272 Eh
Sum of electronic and zero-point Energies -619.574335 Eh
Sum of electronic and thermal Energies -619.556973 Eh
Sum of electronic and thermal Enthalpies -619.556029 Eh
Sum of electronic and thermal Free Energies -619.620562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6510 -0.0268 -2.2243 2.7702

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0953 -84.4782 -95.7520 0.0798 7.1592 -0.0499

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