GENERAL INFO

Title: 000020657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26
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: -624.421906859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0378 0.3034 -0.0186 0.3063

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5151 -97.2734 -96.4326 -0.5342 -0.0191 -0.8538

JOB |

Energies

Energy Value Units
SCF Done: -624.421919706 Eh
Zero-point correction 0.376841 Eh
Thermal correction to Energy 0.395483 Eh
Thermal correction to Enthalpy 0.396427 Eh
Thermal correction to Gibbs Free Energy 0.327673 Eh
Sum of electronic and zero-point Energies -624.045078 Eh
Sum of electronic and thermal Energies -624.026437 Eh
Sum of electronic and thermal Enthalpies -624.025492 Eh
Sum of electronic and thermal Free Energies -624.094247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0393 -0.3032 -0.0172 0.3063

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5012 -97.3479 -96.4454 -0.5729 -0.3837 0.8327

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