GENERAL INFO

Title: 000184402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -773.476524958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5159 0.3653 0.7478 0.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0125 -102.1141 -114.2924 2.3444 -0.6858 3.0726

JOB |

Energies

Energy Value Units
SCF Done: -773.476417477 Eh
Zero-point correction 0.362319 Eh
Thermal correction to Energy 0.381426 Eh
Thermal correction to Enthalpy 0.382370 Eh
Thermal correction to Gibbs Free Energy 0.315689 Eh
Sum of electronic and zero-point Energies -773.114099 Eh
Sum of electronic and thermal Energies -773.094992 Eh
Sum of electronic and thermal Enthalpies -773.094048 Eh
Sum of electronic and thermal Free Energies -773.160728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5013 0.2259 0.8107 0.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5602 -103.7926 -112.0568 2.3490 -0.7523 5.5448

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