GENERAL INFO

Title: 000081914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52665
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: -735.456059616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -1.5307 0.0006 1.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5653 -102.7087 -101.5410 -0.0416 -11.5611 -0.0065

JOB |

Energies

Energy Value Units
SCF Done: -735.456080516 Eh
Zero-point correction 0.360013 Eh
Thermal correction to Energy 0.377377 Eh
Thermal correction to Enthalpy 0.378322 Eh
Thermal correction to Gibbs Free Energy 0.314893 Eh
Sum of electronic and zero-point Energies -735.096068 Eh
Sum of electronic and thermal Energies -735.078703 Eh
Sum of electronic and thermal Enthalpies -735.077759 Eh
Sum of electronic and thermal Free Energies -735.141188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 1.5308 0.0002 1.5308

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3439 -102.7722 -101.7625 -0.0004 12.1115 -0.0001

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