GENERAL INFO

Title: 000093051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59591
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: -735.425364839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0296 1.5995 -0.9267 1.8488

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5648 -103.9983 -104.5966 10.5012 -3.9675 1.8197

JOB |

Energies

Energy Value Units
SCF Done: -735.425303292 Eh
Zero-point correction 0.352108 Eh
Thermal correction to Energy 0.373324 Eh
Thermal correction to Enthalpy 0.374268 Eh
Thermal correction to Gibbs Free Energy 0.299352 Eh
Sum of electronic and zero-point Energies -735.073196 Eh
Sum of electronic and thermal Energies -735.051980 Eh
Sum of electronic and thermal Enthalpies -735.051035 Eh
Sum of electronic and thermal Free Energies -735.125951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3580 -1.5143 -0.9974 1.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4203 -107.9187 -105.0238 9.0623 3.9419 -2.9419

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