GENERAL INFO

Title: 000184401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112698
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: -773.477273063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1859 -0.3239 1.1967 1.2536

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6105 -101.6290 -113.8883 -2.9269 -0.3501 3.9597

JOB |

Energies

Energy Value Units
SCF Done: -773.477301807 Eh
Zero-point correction 0.362545 Eh
Thermal correction to Energy 0.381517 Eh
Thermal correction to Enthalpy 0.382461 Eh
Thermal correction to Gibbs Free Energy 0.316534 Eh
Sum of electronic and zero-point Energies -773.114757 Eh
Sum of electronic and thermal Energies -773.095785 Eh
Sum of electronic and thermal Enthalpies -773.094841 Eh
Sum of electronic and thermal Free Energies -773.160768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2269 -0.3825 -1.1718 1.2534

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2619 -102.4933 -113.3173 3.0339 -0.8678 -4.6526

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