GENERAL INFO

Title: 000020642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13759
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: -781.425519906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1216 0.3584 0.0420 0.3808

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8638 -123.0991 -122.6415 0.9695 -0.5610 1.5072

JOB |

Energies

Energy Value Units
SCF Done: -781.425506442 Eh
Zero-point correction 0.488251 Eh
Thermal correction to Energy 0.512443 Eh
Thermal correction to Enthalpy 0.513387 Eh
Thermal correction to Gibbs Free Energy 0.429803 Eh
Sum of electronic and zero-point Energies -780.937255 Eh
Sum of electronic and thermal Energies -780.913064 Eh
Sum of electronic and thermal Enthalpies -780.912120 Eh
Sum of electronic and thermal Free Energies -780.995704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1174 -0.3599 -0.0411 0.3808

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9683 -123.1178 -122.6237 -0.7223 0.4427 1.4922

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