GENERAL INFO

Title: 000016864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: -697.375526743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5124 -1.2170 0.1448 2.7954

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9882 -96.8649 -96.7578 -9.9302 6.4454 1.6207

JOB |

Energies

Energy Value Units
SCF Done: -697.375536461 Eh
Zero-point correction 0.346743 Eh
Thermal correction to Energy 0.367441 Eh
Thermal correction to Enthalpy 0.368385 Eh
Thermal correction to Gibbs Free Energy 0.292852 Eh
Sum of electronic and zero-point Energies -697.028793 Eh
Sum of electronic and thermal Energies -697.008096 Eh
Sum of electronic and thermal Enthalpies -697.007152 Eh
Sum of electronic and thermal Free Energies -697.082684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5498 1.1160 -0.2599 2.7954

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7038 -96.3152 -97.3903 9.8753 -6.3651 1.8982

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