GENERAL INFO

Title: 000067524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28
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: -549.498493225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0088 -0.0254 0.0064 0.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6955 -91.5001 -91.9375 0.0719 0.0268 0.2793

JOB |

Energies

Energy Value Units
SCF Done: -549.498497616 Eh
Zero-point correction 0.391854 Eh
Thermal correction to Energy 0.407726 Eh
Thermal correction to Enthalpy 0.408670 Eh
Thermal correction to Gibbs Free Energy 0.349431 Eh
Sum of electronic and zero-point Energies -549.106644 Eh
Sum of electronic and thermal Energies -549.090772 Eh
Sum of electronic and thermal Enthalpies -549.089828 Eh
Sum of electronic and thermal Free Energies -549.149066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0085 0.0254 -0.0064 0.0275

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6972 -91.4972 -91.9387 -0.0699 -0.0231 0.2785

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