GENERAL INFO

Title: 000118291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93129
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: -775.842182386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7225 2.6327 -0.7067 2.8200

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9294 -105.5146 -112.3313 -3.7984 3.0612 1.2040

JOB |

Energies

Energy Value Units
SCF Done: -775.842219884 Eh
Zero-point correction 0.404187 Eh
Thermal correction to Energy 0.425687 Eh
Thermal correction to Enthalpy 0.426631 Eh
Thermal correction to Gibbs Free Energy 0.355300 Eh
Sum of electronic and zero-point Energies -775.438033 Eh
Sum of electronic and thermal Energies -775.416533 Eh
Sum of electronic and thermal Enthalpies -775.415589 Eh
Sum of electronic and thermal Free Energies -775.486919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9999 2.4445 0.9905 2.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2621 -104.7564 -113.0250 2.6646 3.3057 -0.4640

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