GENERAL INFO

Title: 000021006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -699.807959910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0439 -1.5862 0.0019 1.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1781 -108.8567 -99.2082 6.8018 -0.0295 -0.1484

JOB |

Energies

Energy Value Units
SCF Done: -699.807955137 Eh
Zero-point correction 0.394349 Eh
Thermal correction to Energy 0.415790 Eh
Thermal correction to Enthalpy 0.416734 Eh
Thermal correction to Gibbs Free Energy 0.339682 Eh
Sum of electronic and zero-point Energies -699.413606 Eh
Sum of electronic and thermal Energies -699.392165 Eh
Sum of electronic and thermal Enthalpies -699.391221 Eh
Sum of electronic and thermal Free Energies -699.468273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0403 -1.5880 -0.0393 1.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2234 -108.9588 -99.2064 -6.8533 -0.2005 -0.0842

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