GENERAL INFO

Title: Reactant_R10R20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446130
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C30H60
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: -1177.24924186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4020 -0.1075 0.0406 0.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1676 -198.8453 -196.7643 -0.2895 0.0398 -0.2348

JOB |

Energies

Energy Value Units
SCF Done: -1177.24924186 Eh
Zero-point correction 0.843340 Eh
Thermal correction to Energy 0.877033 Eh
Thermal correction to Enthalpy 0.877977 Eh
Thermal correction to Gibbs Free Energy 0.782095 Eh
Sum of electronic and zero-point Energies -1176.405901 Eh
Sum of electronic and thermal Energies -1176.372209 Eh
Sum of electronic and thermal Enthalpies -1176.371265 Eh
Sum of electronic and thermal Free Energies -1176.467147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4020 -0.1075 0.0406 0.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1677 -198.8453 -196.7644 -0.2894 0.0398 -0.2348

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