GENERAL INFO

Title: /GeomOpt_wB97XD ethylene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Foscato, Marco
Formula: C2H4
Calculation type: Geometry optimization Minimum
Method(s): RHF RwB97XD - Grimme-D2
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: -78.0397765680 Eh

Energy Value Units
HF -78.0397766 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
-14.3404 -13.0804 -12.6048 1.4471 0.8196 -0.5174

JOB |

Energies

Energy Value Units
SCF Done: -78.5608784554 Eh

Energy Value Units
HF -78.5608785 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
-14.0542 -12.9293 -12.4483 1.2868 0.7439 -0.4775

JOB |

Energies

Energy Value Units
SCF Done: -78.5608784554 Eh

Energy Value Units
HF -78.5608785 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
-14.0542 -12.9293 -12.4483 1.2868 0.7439 -0.4775

JOB |

Energies

Energy Value Units
SCF Done: -78.5608784613 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
-14.0546 -12.9298 -12.4480 1.2866 0.7442 -0.4776

JOB |

Energies

Energy Value Units
SCF Done: -78.5608784613 Eh
Zero-point correction 0.051172 Eh
Thermal correction to Energy 0.054214 Eh
Thermal correction to Enthalpy 0.055158 Eh
Thermal correction to Gibbs Free Energy 0.028980 Eh
Sum of electronic and zero-point Energies -78.509707 Eh
Sum of electronic and thermal Energies -78.506665 Eh
Sum of electronic and thermal Enthalpies -78.505720 Eh
Sum of electronic and thermal Free Energies -78.531899 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
-14.0546 -12.9298 -12.4480 1.2866 0.7442 -0.4776

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