GENERAL INFO

Title: 000160255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102192
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: -735.419060981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4746 -3.4262 0.4793 3.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6657 -113.7026 -108.4858 7.6683 -6.9492 -5.2245

JOB |

Energies

Energy Value Units
SCF Done: -735.419207320 Eh
Zero-point correction 0.357770 Eh
Thermal correction to Energy 0.374906 Eh
Thermal correction to Enthalpy 0.375850 Eh
Thermal correction to Gibbs Free Energy 0.314222 Eh
Sum of electronic and zero-point Energies -735.061437 Eh
Sum of electronic and thermal Energies -735.044302 Eh
Sum of electronic and thermal Enthalpies -735.043357 Eh
Sum of electronic and thermal Free Energies -735.104986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6871 -3.4162 0.2292 3.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7378 -114.1903 -109.2335 7.3568 -6.7324 -5.1941

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