GENERAL INFO

Title: 000095246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61168
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: -773.502658442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1353 -1.6055 -0.9775 2.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8509 -112.7592 -109.4538 -0.8727 -2.0903 -3.3985

JOB |

Energies

Energy Value Units
SCF Done: -773.502708742 Eh
Zero-point correction 0.365252 Eh
Thermal correction to Energy 0.383838 Eh
Thermal correction to Enthalpy 0.384782 Eh
Thermal correction to Gibbs Free Energy 0.317015 Eh
Sum of electronic and zero-point Energies -773.137457 Eh
Sum of electronic and thermal Energies -773.118871 Eh
Sum of electronic and thermal Enthalpies -773.117927 Eh
Sum of electronic and thermal Free Energies -773.185694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1605 1.5268 -1.0446 2.8444

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5116 -112.6962 -109.7367 -1.4718 2.2764 3.5295

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