GENERAL INFO

Title: 000102566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 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: -775.905582776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0296 0.7180 -1.8432 2.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0797 -110.0233 -117.1363 -0.1289 9.2752 3.2264

JOB |

Energies

Energy Value Units
SCF Done: -775.905562782 Eh
Zero-point correction 0.408387 Eh
Thermal correction to Energy 0.427766 Eh
Thermal correction to Enthalpy 0.428710 Eh
Thermal correction to Gibbs Free Energy 0.359265 Eh
Sum of electronic and zero-point Energies -775.497176 Eh
Sum of electronic and thermal Energies -775.477797 Eh
Sum of electronic and thermal Enthalpies -775.476853 Eh
Sum of electronic and thermal Free Energies -775.546298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0489 0.6744 -1.8485 2.2298

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0712 -109.9501 -117.1349 0.0214 9.3440 2.8584

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