GENERAL INFO

Title: 000136147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 36
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: -706.503953713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0095 -0.0062 0.0065 0.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2927 -117.7866 -117.7706 -0.0503 -0.1779 -0.5298

JOB |

Energies

Energy Value Units
SCF Done: -706.503958856 Eh
Zero-point correction 0.503627 Eh
Thermal correction to Energy 0.524950 Eh
Thermal correction to Enthalpy 0.525894 Eh
Thermal correction to Gibbs Free Energy 0.453097 Eh
Sum of electronic and zero-point Energies -706.000331 Eh
Sum of electronic and thermal Energies -705.979009 Eh
Sum of electronic and thermal Enthalpies -705.978065 Eh
Sum of electronic and thermal Free Energies -706.050862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0094 -0.0065 0.0064 0.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2901 -117.7797 -117.7802 -0.0632 -0.1637 -0.5342

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