GENERAL INFO

Title: /GeomOpt_PBEPBE M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322033
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ekeli, Jonas B.
Formula: C2H4
Calculation type: Geometry optimization Minimum
Method(s): RHF RPBEPBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -78.0399855207 Eh

Energy Value Units
HF -78.0399855 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
-14.2325 -12.9989 -12.6207 1.4252 0.7844 -0.4820

JOB |

Energies

Energy Value Units
SCF Done: -78.4716324751 Eh

Energy Value Units
HF -78.4716325 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
-13.9802 -12.9812 -12.5780 1.1453 0.6561 -0.4171

JOB |

Energies

Energy Value Units
SCF Done: -78.4716324751 Eh

Energy Value Units
HF -78.4716325 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
-13.9802 -12.9812 -12.5780 1.1453 0.6561 -0.4171

JOB |

Energies

Energy Value Units
SCF Done: -78.4738159380 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
-14.1136 -13.0603 -12.5793 1.2022 0.7035 -0.4556

JOB |

Energies

Energy Value Units
SCF Done: -78.4738159380 Eh
Zero-point correction 0.049422 Eh
Thermal correction to Energy 0.052505 Eh
Thermal correction to Enthalpy 0.053449 Eh
Thermal correction to Gibbs Free Energy 0.027198 Eh
Sum of electronic and zero-point Energies -78.424394 Eh
Sum of electronic and thermal Energies -78.421311 Eh
Sum of electronic and thermal Enthalpies -78.420367 Eh
Sum of electronic and thermal Free Energies -78.446618 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
-14.1136 -13.0603 -12.5793 1.2022 0.7035 -0.4556

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