GENERAL INFO

Title: 000145368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79389
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: -624.426808423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0236 0.0186 -0.0975 0.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1862 -104.7969 -96.7833 -2.5396 -0.6796 0.2218

JOB |

Energies

Energy Value Units
SCF Done: -624.426796124 Eh
Zero-point correction 0.375784 Eh
Thermal correction to Energy 0.394759 Eh
Thermal correction to Enthalpy 0.395703 Eh
Thermal correction to Gibbs Free Energy 0.327167 Eh
Sum of electronic and zero-point Energies -624.051012 Eh
Sum of electronic and thermal Energies -624.032037 Eh
Sum of electronic and thermal Enthalpies -624.031093 Eh
Sum of electronic and thermal Free Energies -624.099629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0233 0.0192 0.0975 0.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2389 -104.7443 -96.7816 2.6286 -0.6820 -0.2058

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