GENERAL INFO

Title: /GeomOpt_PBEPBE M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322032
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ekeli, Jonas B.
Formula: C3H6
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: -117.082094760 Eh

Energy Value Units
HF -117.0820948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0995 0.0000 -0.3832 0.3960

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.9004 -21.7932 -19.4268 -0.0000 -0.3002 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -117.738017876 Eh

Energy Value Units
HF -117.7380179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0909 0.0000 -0.4180 0.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.9561 -21.2550 -19.2316 0.0000 -0.2101 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -117.738017876 Eh

Energy Value Units
HF -117.7380179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0909 -0.0000 -0.4180 0.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.9561 -21.2550 -19.2316 -0.0000 -0.2101 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -117.740843072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0848 -0.0000 -0.4276 0.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.0186 -21.5033 -19.1752 -0.0000 -0.1283 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -117.740843072 Eh
Zero-point correction 0.077122 Eh
Thermal correction to Energy 0.081279 Eh
Thermal correction to Enthalpy 0.082223 Eh
Thermal correction to Gibbs Free Energy 0.052073 Eh
Sum of electronic and zero-point Energies -117.663721 Eh
Sum of electronic and thermal Energies -117.659564 Eh
Sum of electronic and thermal Enthalpies -117.658620 Eh
Sum of electronic and thermal Free Energies -117.688770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0848 -0.0000 -0.4276 0.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.0186 -21.5033 -19.1752 -0.0000 -0.1283 -0.0000

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