GENERAL INFO

Title: 000015702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 40
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: -785.003348653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1425 0.0731 -0.1051 0.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3196 -132.1566 -131.5079 -0.2240 0.4069 -1.3319

JOB |

Energies

Energy Value Units
SCF Done: -785.003355573 Eh
Zero-point correction 0.557891 Eh
Thermal correction to Energy 0.582185 Eh
Thermal correction to Enthalpy 0.583129 Eh
Thermal correction to Gibbs Free Energy 0.506285 Eh
Sum of electronic and zero-point Energies -784.445465 Eh
Sum of electronic and thermal Energies -784.421171 Eh
Sum of electronic and thermal Enthalpies -784.420227 Eh
Sum of electronic and thermal Free Energies -784.497071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1424 -0.0718 -0.1061 0.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3162 -132.1790 -131.4834 -0.2188 -0.4118 1.3263

Report data Creative Commons License
This HTML file Creative Commons License