GENERAL INFO

Title: 000016476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 36
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: -820.676016233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2076 0.3844 -0.0406 0.4388

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8990 -128.9368 -129.7928 -0.0212 2.1101 1.0445

JOB |

Energies

Energy Value Units
SCF Done: -820.676006289 Eh
Zero-point correction 0.516699 Eh
Thermal correction to Energy 0.542102 Eh
Thermal correction to Enthalpy 0.543046 Eh
Thermal correction to Gibbs Free Energy 0.455924 Eh
Sum of electronic and zero-point Energies -820.159307 Eh
Sum of electronic and thermal Energies -820.133904 Eh
Sum of electronic and thermal Enthalpies -820.132960 Eh
Sum of electronic and thermal Free Energies -820.220082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2026 -0.3871 0.0392 0.4387

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0635 -128.9732 -129.7699 0.3614 -2.0454 1.0714

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