GENERAL INFO

Title: 000024837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16617
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: -775.879722844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0468 0.0702 0.6633 0.6686

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3697 -111.9764 -113.2753 -1.2207 1.1635 -0.3872

JOB |

Energies

Energy Value Units
SCF Done: -775.879624657 Eh
Zero-point correction 0.402830 Eh
Thermal correction to Energy 0.425242 Eh
Thermal correction to Enthalpy 0.426186 Eh
Thermal correction to Gibbs Free Energy 0.348108 Eh
Sum of electronic and zero-point Energies -775.476794 Eh
Sum of electronic and thermal Energies -775.454383 Eh
Sum of electronic and thermal Enthalpies -775.453438 Eh
Sum of electronic and thermal Free Energies -775.531516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0571 -0.0093 -0.6667 0.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2157 -112.1067 -113.2581 0.5529 -1.1587 -0.1581

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