GENERAL INFO

Title: /GeomOpt_PBEPBE M8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322059
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ekeli, Jonas B.
Formula: C21H21Cl2PRu
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: -2161.00360342 Eh

Energy Value Units
HF -2161.0036034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8065 5.4539 0.5568 5.7722

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7861 -192.7334 -168.9291 -1.0256 -8.8640 -6.3117

JOB |

Energies

Energy Value Units
SCF Done: -2167.89210295 Eh

Energy Value Units
HF -2167.8921029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2600 4.0902 0.1743 4.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5067 -185.9725 -166.3359 -0.9304 -6.5305 -3.8986

JOB |

Energies

Energy Value Units
SCF Done: -2167.89210295 Eh

Energy Value Units
HF -2167.8921029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2600 4.0902 0.1743 4.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5067 -185.9725 -166.3358 -0.9304 -6.5305 -3.8986

JOB |

Energies

Energy Value Units
SCF Done: -2167.89161869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4557 4.2018 -0.0209 4.4468

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3125 -185.1990 -164.9889 -1.4013 -6.2897 -1.3908

JOB |

Energies

Energy Value Units
SCF Done: -2167.89161869 Eh
Zero-point correction 0.347456 Eh
Thermal correction to Energy 0.372765 Eh
Thermal correction to Enthalpy 0.373709 Eh
Thermal correction to Gibbs Free Energy 0.290297 Eh
Sum of electronic and zero-point Energies -2167.544162 Eh
Sum of electronic and thermal Energies -2167.518854 Eh
Sum of electronic and thermal Enthalpies -2167.517909 Eh
Sum of electronic and thermal Free Energies -2167.601321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4557 4.2017 -0.0209 4.4468

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3125 -185.1990 -164.9889 -1.4013 -6.2897 -1.3908

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