GENERAL INFO

Title: 000226707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O2
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: -773.493880357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0104 0.7428 0.0596 1.2554

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8311 -96.1789 -113.4418 0.7312 -0.0062 -1.0730

JOB |

Energies

Energy Value Units
SCF Done: -773.493875566 Eh
Zero-point correction 0.362710 Eh
Thermal correction to Energy 0.381903 Eh
Thermal correction to Enthalpy 0.382847 Eh
Thermal correction to Gibbs Free Energy 0.317620 Eh
Sum of electronic and zero-point Energies -773.131165 Eh
Sum of electronic and thermal Energies -773.111973 Eh
Sum of electronic and thermal Enthalpies -773.111029 Eh
Sum of electronic and thermal Free Energies -773.176255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1636 -0.4657 -0.0755 1.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8467 -97.1191 -113.4798 -2.9614 0.1714 -0.6951

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