GENERAL INFO

Title: 000002682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 O 1
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: -704.336305459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0453 1.8704 -0.0650 1.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8643 -113.7989 -109.4098 18.8564 -0.6595 0.1522

JOB |

Energies

Energy Value Units
SCF Done: -704.336320894 Eh
Zero-point correction 0.469127 Eh
Thermal correction to Energy 0.492679 Eh
Thermal correction to Enthalpy 0.493624 Eh
Thermal correction to Gibbs Free Energy 0.412395 Eh
Sum of electronic and zero-point Energies -703.867194 Eh
Sum of electronic and thermal Energies -703.843642 Eh
Sum of electronic and thermal Enthalpies -703.842697 Eh
Sum of electronic and thermal Free Energies -703.923926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0416 1.8716 0.0102 1.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7907 -113.8795 -109.4044 -18.8594 -0.1039 0.0025

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