GENERAL INFO

Title: /GeomOpt_PBEPBE_GD3MBJ ethylene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312047
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
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: -78.0392266438 Eh

Energy Value Units
HF -78.0392266 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
-12.5139 -15.5247 -11.7992 -0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -78.4719462133 Eh

Energy Value Units
HF -78.4719462 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
-12.4992 -15.0304 -11.9812 -0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -78.4719462133 Eh

Energy Value Units
HF -78.4719462 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
-12.4992 -15.0304 -11.9812 -0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -78.4738160719 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
-12.3085 -15.1705 -12.2741 -0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -78.4738160719 Eh
Zero-point correction 0.049424 Eh
Thermal correction to Energy 0.052507 Eh
Thermal correction to Enthalpy 0.053451 Eh
Thermal correction to Gibbs Free Energy 0.028509 Eh
Sum of electronic and zero-point Energies -78.424392 Eh
Sum of electronic and thermal Energies -78.421309 Eh
Sum of electronic and thermal Enthalpies -78.420365 Eh
Sum of electronic and thermal Free Energies -78.445307 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
-12.3085 -15.1705 -12.2741 -0.0000 0.0000 0.0000

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