GENERAL INFO

Title: 000108663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85838
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: -735.417293626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7756 -1.9070 0.1137 2.0618

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1555 -103.8159 -102.4559 -12.8789 5.4208 0.8645

JOB |

Energies

Energy Value Units
SCF Done: -735.417256019 Eh
Zero-point correction 0.351191 Eh
Thermal correction to Energy 0.372909 Eh
Thermal correction to Enthalpy 0.373853 Eh
Thermal correction to Gibbs Free Energy 0.295772 Eh
Sum of electronic and zero-point Energies -735.066065 Eh
Sum of electronic and thermal Energies -735.044347 Eh
Sum of electronic and thermal Enthalpies -735.043403 Eh
Sum of electronic and thermal Free Energies -735.121484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8609 1.8674 -0.1576 2.0623

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6634 -102.7430 -103.1655 13.3805 -4.5326 1.5892

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