GENERAL INFO

Title: /ent_cpp re_reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478655
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C20H33
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -781.908313633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1137 -0.6191 0.1103 3.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4435 -111.3825 -115.2274 -0.3098 1.0943 -1.3671

JOB |

Energies

Energy Value Units
SCF Done: -781.908313633 Eh
Zero-point correction 0.489724 Eh
Thermal correction to Energy 0.509793 Eh
Thermal correction to Enthalpy 0.510737 Eh
Thermal correction to Gibbs Free Energy 0.444264 Eh
Sum of electronic and zero-point Energies -781.418590 Eh
Sum of electronic and thermal Energies -781.398521 Eh
Sum of electronic and thermal Enthalpies -781.397577 Eh
Sum of electronic and thermal Free Energies -781.464050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1137 -0.6191 0.1103 3.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4434 -111.3825 -115.2274 -0.3098 1.0943 -1.3671

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