GENERAL INFO

Title: 000137677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -78.4600869090 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
-11.7495 -11.8496 -15.6969 0.0000 0.0000 -0.2950

JOB |

Energies

Energy Value Units
SCF Done: -78.4600852345 Eh
Zero-point correction 0.050065 Eh
Thermal correction to Energy 0.053125 Eh
Thermal correction to Enthalpy 0.054069 Eh
Thermal correction to Gibbs Free Energy 0.027837 Eh
Sum of electronic and zero-point Energies -78.410020 Eh
Sum of electronic and thermal Energies -78.406961 Eh
Sum of electronic and thermal Enthalpies -78.406017 Eh
Sum of electronic and thermal Free Energies -78.432248 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
-11.8272 -11.7495 -15.7193 0.0000 0.0000 0.0000

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