GENERAL INFO

Title: /ent_cpp re_product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478656
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: -781.917807874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7177 0.0925 -0.6484 7.7454

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9464 -111.9702 -118.0636 -0.2906 3.6818 -1.8642

JOB |

Energies

Energy Value Units
SCF Done: -781.917807874 Eh
Zero-point correction 0.490925 Eh
Thermal correction to Energy 0.511045 Eh
Thermal correction to Enthalpy 0.511989 Eh
Thermal correction to Gibbs Free Energy 0.445056 Eh
Sum of electronic and zero-point Energies -781.426883 Eh
Sum of electronic and thermal Energies -781.406763 Eh
Sum of electronic and thermal Enthalpies -781.405819 Eh
Sum of electronic and thermal Free Energies -781.472752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7177 0.0925 -0.6484 7.7454

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9464 -111.9702 -118.0636 -0.2906 3.6818 -1.8642

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