GENERAL INFO

Title: 000090807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60453
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: -735.438048043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6701 -2.6045 -0.1719 3.0988

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3431 -103.3518 -101.2096 6.8981 -2.3176 1.0977

JOB |

Energies

Energy Value Units
SCF Done: -735.437975831 Eh
Zero-point correction 0.356258 Eh
Thermal correction to Energy 0.374693 Eh
Thermal correction to Enthalpy 0.375637 Eh
Thermal correction to Gibbs Free Energy 0.310599 Eh
Sum of electronic and zero-point Energies -735.081718 Eh
Sum of electronic and thermal Energies -735.063283 Eh
Sum of electronic and thermal Enthalpies -735.062338 Eh
Sum of electronic and thermal Free Energies -735.127377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6503 2.5825 0.4521 3.0979

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1237 -102.8840 -101.9563 6.2181 4.0883 -1.6760

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