GENERAL INFO

Title: 000036121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: -699.762769750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2641 0.9646 -2.3184 3.3811

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7863 -99.2227 -104.5047 -4.0995 12.4914 -1.8789

JOB |

Energies

Energy Value Units
SCF Done: -699.762763627 Eh
Zero-point correction 0.400039 Eh
Thermal correction to Energy 0.418140 Eh
Thermal correction to Enthalpy 0.419084 Eh
Thermal correction to Gibbs Free Energy 0.353823 Eh
Sum of electronic and zero-point Energies -699.362725 Eh
Sum of electronic and thermal Energies -699.344624 Eh
Sum of electronic and thermal Enthalpies -699.343680 Eh
Sum of electronic and thermal Free Energies -699.408940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2656 -1.0212 -2.2926 3.3811

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6470 -99.0461 -104.6362 -4.3863 -12.2594 1.7872

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