GENERAL INFO

Title: 000182677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 38
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: -783.809709161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1865 0.1684 -0.2685 0.3677

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8657 -131.0981 -129.7230 0.6986 -0.4681 0.1604

JOB |

Energies

Energy Value Units
SCF Done: -783.809749281 Eh
Zero-point correction 0.535745 Eh
Thermal correction to Energy 0.558900 Eh
Thermal correction to Enthalpy 0.559845 Eh
Thermal correction to Gibbs Free Energy 0.485768 Eh
Sum of electronic and zero-point Energies -783.274004 Eh
Sum of electronic and thermal Energies -783.250849 Eh
Sum of electronic and thermal Enthalpies -783.249905 Eh
Sum of electronic and thermal Free Energies -783.323981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1904 -0.1521 -0.2760 0.3682

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8197 -131.1652 -129.7144 0.6726 0.4454 -0.2062

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