GENERAL INFO

Title: /GeomOpt_PBEPBE M6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322061
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ekeli, Jonas B.
Formula: C28H27Cl2OPRu
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: -2504.55358853 Eh

Energy Value Units
HF -2504.5535885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0384 -3.1178 5.4030 11.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.5420 -203.5203 -235.3268 -0.5717 -29.5604 11.9491

JOB |

Energies

Energy Value Units
SCF Done: -2513.15929789 Eh

Energy Value Units
HF -2513.1592979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6031 -1.4700 4.4745 8.9437

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.0738 -205.9807 -229.2061 -0.1569 -22.9989 6.0534

JOB |

Energies

Energy Value Units
SCF Done: -2513.15929789 Eh

Energy Value Units
HF -2513.1592979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6032 -1.4700 4.4745 8.9437

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.0738 -205.9806 -229.2061 -0.1569 -22.9989 6.0534

JOB |

Energies

Energy Value Units
SCF Done: -2513.18061703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0842 -1.6123 5.0228 9.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.7457 -204.5059 -232.2619 0.9385 -24.0943 5.9824

JOB |

Energies

Energy Value Units
SCF Done: -2513.18061703 Eh
Zero-point correction 0.460953 Eh
Thermal correction to Energy 0.494179 Eh
Thermal correction to Enthalpy 0.495123 Eh
Thermal correction to Gibbs Free Energy 0.394640 Eh
Sum of electronic and zero-point Energies -2512.719664 Eh
Sum of electronic and thermal Energies -2512.686438 Eh
Sum of electronic and thermal Enthalpies -2512.685494 Eh
Sum of electronic and thermal Free Energies -2512.785977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0842 -1.6123 5.0228 9.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.7457 -204.5059 -232.2618 0.9385 -24.0943 5.9824

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