GENERAL INFO

Title: 000106780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -620.089366258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1973 0.1592 -1.7163 2.0987

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0460 -84.5984 -93.4377 -1.7045 7.4269 0.7178

JOB |

Energies

Energy Value Units
SCF Done: -620.089316665 Eh
Zero-point correction 0.314338 Eh
Thermal correction to Energy 0.332828 Eh
Thermal correction to Enthalpy 0.333772 Eh
Thermal correction to Gibbs Free Energy 0.263827 Eh
Sum of electronic and zero-point Energies -619.774979 Eh
Sum of electronic and thermal Energies -619.756489 Eh
Sum of electronic and thermal Enthalpies -619.755545 Eh
Sum of electronic and thermal Free Energies -619.825490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2104 0.3634 1.6757 2.0989

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1095 -85.2291 -92.8428 1.9237 7.5227 -2.0740

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