GENERAL INFO

Title: 000090899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60398
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: -656.911325660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6686 0.8815 0.5185 2.8578

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5484 -87.5517 -95.0256 -2.7560 -12.8233 -1.2822

JOB |

Energies

Energy Value Units
SCF Done: -656.911340852 Eh
Zero-point correction 0.298467 Eh
Thermal correction to Energy 0.315042 Eh
Thermal correction to Enthalpy 0.315986 Eh
Thermal correction to Gibbs Free Energy 0.255207 Eh
Sum of electronic and zero-point Energies -656.612874 Eh
Sum of electronic and thermal Energies -656.596299 Eh
Sum of electronic and thermal Enthalpies -656.595355 Eh
Sum of electronic and thermal Free Energies -656.656134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5906 1.1038 0.4897 2.8582

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8927 -88.4976 -95.5458 -4.6886 -12.0903 -3.2853

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