GENERAL INFO

Title: ethylphenyl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480674
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C8H10
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -310.403276781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6239 -0.0468 0.0425 0.6271

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7446 -45.5097 -51.7544 -0.1622 -0.5617 1.0020

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Energies

Energy Value Units
SCF Done: -310.403276781 Eh
Zero-point correction 0.155508 Eh
Thermal correction to Energy 0.162768 Eh
Thermal correction to Enthalpy 0.163712 Eh
Thermal correction to Gibbs Free Energy 0.123725 Eh
Sum of electronic and zero-point Energies -310.247769 Eh
Sum of electronic and thermal Energies -310.240509 Eh
Sum of electronic and thermal Enthalpies -310.239565 Eh
Sum of electronic and thermal Free Energies -310.279552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6239 -0.0468 0.0425 0.6271

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7446 -45.5097 -51.7544 -0.1623 -0.5617 1.0020

JOB |

Energies

Energy Value Units
SCF Done: -310.739211130 Eh

Energy Value Units
HF -310.7392111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6105 -0.0569 0.0392 0.6144

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0567 -45.8438 -52.3320 -0.1054 -0.5700 1.0354

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