GENERAL INFO

Title: 000096214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64742
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: -773.540129381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9239 -1.2058 -0.8921 1.7616

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5886 -107.2469 -115.8327 -2.2585 -3.4919 -4.3464

JOB |

Energies

Energy Value Units
SCF Done: -773.540116058 Eh
Zero-point correction 0.360700 Eh
Thermal correction to Energy 0.381550 Eh
Thermal correction to Enthalpy 0.382494 Eh
Thermal correction to Gibbs Free Energy 0.311013 Eh
Sum of electronic and zero-point Energies -773.179416 Eh
Sum of electronic and thermal Energies -773.158566 Eh
Sum of electronic and thermal Enthalpies -773.157622 Eh
Sum of electronic and thermal Free Energies -773.229104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8559 -1.2675 -0.8738 1.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5817 -107.4133 -115.6012 -1.8218 -3.7643 -4.3843

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