GENERAL INFO

Title: 000020639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34
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: -781.423445622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0334 0.3137 0.2518 0.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6725 -125.4371 -122.4863 1.9640 -1.2974 1.6038

JOB |

Energies

Energy Value Units
SCF Done: -781.423437321 Eh
Zero-point correction 0.488615 Eh
Thermal correction to Energy 0.512754 Eh
Thermal correction to Enthalpy 0.513698 Eh
Thermal correction to Gibbs Free Energy 0.430499 Eh
Sum of electronic and zero-point Energies -780.934823 Eh
Sum of electronic and thermal Energies -780.910684 Eh
Sum of electronic and thermal Enthalpies -780.909739 Eh
Sum of electronic and thermal Free Energies -780.992938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0286 -0.3125 -0.2538 0.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7318 -125.4720 -122.4639 -1.8286 1.3616 1.5447

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