GENERAL INFO

Title: 000107873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84719
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: -785.008453243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0829 0.0926 0.0720 0.1436

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9165 -131.8052 -132.1336 0.9031 0.2009 0.6765

JOB |

Energies

Energy Value Units
SCF Done: -785.008373942 Eh
Zero-point correction 0.555625 Eh
Thermal correction to Energy 0.581813 Eh
Thermal correction to Enthalpy 0.582757 Eh
Thermal correction to Gibbs Free Energy 0.493611 Eh
Sum of electronic and zero-point Energies -784.452749 Eh
Sum of electronic and thermal Energies -784.426561 Eh
Sum of electronic and thermal Enthalpies -784.425617 Eh
Sum of electronic and thermal Free Energies -784.514763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0894 -0.0875 0.0714 0.1440

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8036 -131.8986 -132.1403 0.9107 -0.2376 -0.6653

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