GENERAL INFO

Title: 000118292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90335
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: -697.370830198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2585 -0.5104 2.1628 4.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9706 -98.5248 -101.3147 -2.0909 10.7335 0.9864

JOB |

Energies

Energy Value Units
SCF Done: -697.370686959 Eh
Zero-point correction 0.348735 Eh
Thermal correction to Energy 0.367441 Eh
Thermal correction to Enthalpy 0.368385 Eh
Thermal correction to Gibbs Free Energy 0.303149 Eh
Sum of electronic and zero-point Energies -697.021951 Eh
Sum of electronic and thermal Energies -697.003246 Eh
Sum of electronic and thermal Enthalpies -697.002302 Eh
Sum of electronic and thermal Free Energies -697.067538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2398 0.0207 2.2585 4.8039

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3525 -98.2666 -101.7440 0.0197 11.0886 -0.0081

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