GENERAL INFO

Title: /PathA C2H4
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5060
Program: Gaussian 16 ES64L-G16RevA.03
Author: Lledó, Agustí
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

Full point group
Full point group D2H NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -78.5144755281 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
-15.0984 -12.2095 -12.0884 0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -78.5144755281 Eh
Zero-point correction 0.050239 Eh
Thermal correction to Energy 0.053307 Eh
Thermal correction to Enthalpy 0.054251 Eh
Thermal correction to Gibbs Free Energy 0.029348 Eh
Sum of electronic and zero-point Energies -78.464237 Eh
Sum of electronic and thermal Energies -78.461169 Eh
Sum of electronic and thermal Enthalpies -78.460224 Eh
Sum of electronic and thermal Free Energies -78.485128 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
-15.0984 -12.2095 -12.0884 0.0000 -0.0000 0.0000

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