GENERAL INFO

Title: 000106937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86275
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: -697.437261684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9999 -0.8255 -1.4024 1.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1767 -98.9401 -101.1895 -1.1164 -4.9427 -2.9604

JOB |

Energies

Energy Value Units
SCF Done: -697.437174453 Eh
Zero-point correction 0.355233 Eh
Thermal correction to Energy 0.370984 Eh
Thermal correction to Enthalpy 0.371928 Eh
Thermal correction to Gibbs Free Energy 0.312325 Eh
Sum of electronic and zero-point Energies -697.081942 Eh
Sum of electronic and thermal Energies -697.066190 Eh
Sum of electronic and thermal Enthalpies -697.065246 Eh
Sum of electronic and thermal Free Energies -697.124849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9550 0.7453 -1.4765 1.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8088 -98.4987 -102.0568 -0.8088 4.7525 2.6876

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