GENERAL INFO

Title: 000183118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113534
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: -697.403344403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4419 0.1194 -0.1301 0.4759

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0551 -95.9039 -101.4982 0.9355 -2.9641 1.5016

JOB |

Energies

Energy Value Units
SCF Done: -697.403257875 Eh
Zero-point correction 0.354508 Eh
Thermal correction to Energy 0.370210 Eh
Thermal correction to Enthalpy 0.371154 Eh
Thermal correction to Gibbs Free Energy 0.314876 Eh
Sum of electronic and zero-point Energies -697.048750 Eh
Sum of electronic and thermal Energies -697.033048 Eh
Sum of electronic and thermal Enthalpies -697.032104 Eh
Sum of electronic and thermal Free Energies -697.088382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4476 0.0982 -0.1277 0.4757

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1944 -95.7943 -101.4769 0.8572 -3.0626 1.3035

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