GENERAL INFO

Title: 000190808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114056
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: -697.395530783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5305 -0.1286 -0.5701 0.7893

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3861 -99.1044 -98.2925 -0.5620 -0.7179 -3.6629

JOB |

Energies

Energy Value Units
SCF Done: -697.395580729 Eh
Zero-point correction 0.354632 Eh
Thermal correction to Energy 0.370350 Eh
Thermal correction to Enthalpy 0.371294 Eh
Thermal correction to Gibbs Free Energy 0.314680 Eh
Sum of electronic and zero-point Energies -697.040949 Eh
Sum of electronic and thermal Energies -697.025231 Eh
Sum of electronic and thermal Enthalpies -697.024287 Eh
Sum of electronic and thermal Free Energies -697.080901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5046 0.1775 0.5797 0.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2672 -99.1316 -98.3551 0.3109 0.3027 -3.7361

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