GENERAL INFO

Title: ethylene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480673
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C2H4
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: -78.4563649093 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
-12.1877 -12.1202 -15.1147 0.0585 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -78.4563649093 Eh
Zero-point correction 0.050200 Eh
Thermal correction to Energy 0.053268 Eh
Thermal correction to Enthalpy 0.054212 Eh
Thermal correction to Gibbs Free Energy 0.028000 Eh
Sum of electronic and zero-point Energies -78.406165 Eh
Sum of electronic and thermal Energies -78.403097 Eh
Sum of electronic and thermal Enthalpies -78.402153 Eh
Sum of electronic and thermal Free Energies -78.428365 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
-12.1877 -12.1202 -15.1147 0.0585 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -78.5478988827 Eh

Energy Value Units
HF -78.5478989 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
-12.2818 -12.2118 -15.6372 0.0606 -0.0000 -0.0000

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