GENERAL INFO

Title: 000147941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -735.437307530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9888 1.5338 2.1344 3.2960

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4864 -110.0308 -104.9641 -5.6220 -0.3333 -0.8552

JOB |

Energies

Energy Value Units
SCF Done: -735.437395417 Eh
Zero-point correction 0.357699 Eh
Thermal correction to Energy 0.375067 Eh
Thermal correction to Enthalpy 0.376012 Eh
Thermal correction to Gibbs Free Energy 0.314751 Eh
Sum of electronic and zero-point Energies -735.079697 Eh
Sum of electronic and thermal Energies -735.062328 Eh
Sum of electronic and thermal Enthalpies -735.061384 Eh
Sum of electronic and thermal Free Energies -735.122644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9598 -1.6602 -2.0657 3.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1986 -110.4807 -104.6073 5.3519 0.0547 -0.5759

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