GENERAL INFO

Title: 000103376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 O 2
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: -656.956843558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1974 0.2105 -1.2778 1.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2438 -87.5950 -96.0992 0.1686 -1.4815 0.8518

JOB |

Energies

Energy Value Units
SCF Done: -656.956763242 Eh
Zero-point correction 0.303821 Eh
Thermal correction to Energy 0.317920 Eh
Thermal correction to Enthalpy 0.318864 Eh
Thermal correction to Gibbs Free Energy 0.261423 Eh
Sum of electronic and zero-point Energies -656.652943 Eh
Sum of electronic and thermal Energies -656.638843 Eh
Sum of electronic and thermal Enthalpies -656.637899 Eh
Sum of electronic and thermal Free Energies -656.695340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1943 -0.3408 -1.2519 1.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3986 -88.2680 -95.5812 -0.1967 -1.6066 -2.4535

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