GENERAL INFO

Title: 000266539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32
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: -780.242577738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2576 0.3074 0.1392 0.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7744 -118.8519 -124.5811 -0.6028 -3.8670 -0.7373

JOB |

Energies

Energy Value Units
SCF Done: -780.242587127 Eh
Zero-point correction 0.468063 Eh
Thermal correction to Energy 0.489717 Eh
Thermal correction to Enthalpy 0.490661 Eh
Thermal correction to Gibbs Free Energy 0.414932 Eh
Sum of electronic and zero-point Energies -779.774525 Eh
Sum of electronic and thermal Energies -779.752870 Eh
Sum of electronic and thermal Enthalpies -779.751926 Eh
Sum of electronic and thermal Free Energies -779.827655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1289 -0.3807 -0.1368 0.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0753 -119.6095 -124.5724 -2.5959 3.8649 0.6630

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