GENERAL INFO

Title: Decane
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248610
Program: Gaussian 16 ES64L-G16RevA.03
Author: Mason, Alex
Formula: C10H22
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -394.450202963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1666 -70.1965 -67.9792 -0.6714 -0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -394.450202963 Eh
Zero-point correction 0.301475 Eh
Thermal correction to Energy 0.315387 Eh
Thermal correction to Enthalpy 0.316332 Eh
Thermal correction to Gibbs Free Energy 0.259686 Eh
Sum of electronic and zero-point Energies -394.148728 Eh
Sum of electronic and thermal Energies -394.134816 Eh
Sum of electronic and thermal Enthalpies -394.133871 Eh
Sum of electronic and thermal Free Energies -394.190517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1666 -70.1965 -67.9792 -0.6714 -0.0002 0.0001

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