GENERAL INFO

Title: 000094543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -774.695174029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4391 0.8875 -0.8893 2.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3505 -109.7717 -105.2676 -9.2645 4.1085 -5.0079

JOB |

Energies

Energy Value Units
SCF Done: -774.695075031 Eh
Zero-point correction 0.384651 Eh
Thermal correction to Energy 0.404816 Eh
Thermal correction to Enthalpy 0.405761 Eh
Thermal correction to Gibbs Free Energy 0.331474 Eh
Sum of electronic and zero-point Energies -774.310424 Eh
Sum of electronic and thermal Energies -774.290259 Eh
Sum of electronic and thermal Enthalpies -774.289314 Eh
Sum of electronic and thermal Free Energies -774.363601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4247 1.0264 0.7719 2.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6360 -109.1664 -106.4077 10.5851 3.0136 5.3085

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