GENERAL INFO

Title: /GeomOpt_PBEPBE_GD3MBJ propene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312048
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
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: -117.081228837 Eh

Energy Value Units
HF -117.0812288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1401 0.0282 0.3438 0.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.4602 -21.7838 -18.9077 -0.3775 -0.2887 0.4301

JOB |

Energies

Energy Value Units
SCF Done: -117.738900637 Eh

Energy Value Units
HF -117.7389006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1704 0.0285 0.3697 0.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.3298 -21.2535 -18.8631 -0.2975 -0.1446 0.3442

JOB |

Energies

Energy Value Units
SCF Done: -117.738900637 Eh

Energy Value Units
HF -117.7389006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1704 0.0285 0.3697 0.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.3298 -21.2535 -18.8631 -0.2975 -0.1446 0.3442

JOB |

Energies

Energy Value Units
SCF Done: -117.740843002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1673 0.0307 0.4014 0.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.2346 -21.4054 -19.0573 -0.3426 -0.0733 0.3469

JOB |

Energies

Energy Value Units
SCF Done: -117.740843002 Eh
Zero-point correction 0.077121 Eh
Thermal correction to Energy 0.081278 Eh
Thermal correction to Enthalpy 0.082222 Eh
Thermal correction to Gibbs Free Energy 0.052071 Eh
Sum of electronic and zero-point Energies -117.663722 Eh
Sum of electronic and thermal Energies -117.659565 Eh
Sum of electronic and thermal Enthalpies -117.658621 Eh
Sum of electronic and thermal Free Energies -117.688772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1673 0.0307 0.4014 0.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.2346 -21.4054 -19.0573 -0.3426 -0.0733 0.3469

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