GENERAL INFO

Title: 000015715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11270
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: -785.016735789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0418 -0.0155 -0.0343 0.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7477 -131.2752 -129.8515 -0.4949 0.4500 1.5763

JOB |

Energies

Energy Value Units
SCF Done: -785.016799956 Eh
Zero-point correction 0.556827 Eh
Thermal correction to Energy 0.581445 Eh
Thermal correction to Enthalpy 0.582389 Eh
Thermal correction to Gibbs Free Energy 0.499252 Eh
Sum of electronic and zero-point Energies -784.459973 Eh
Sum of electronic and thermal Energies -784.435355 Eh
Sum of electronic and thermal Enthalpies -784.434411 Eh
Sum of electronic and thermal Free Energies -784.517548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0419 -0.0134 -0.0351 0.0563

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7363 -131.4535 -129.6723 -0.5146 0.4311 1.4823

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