GENERAL INFO

Title: /GeomOpt_PBEPBE M12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322055
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ekeli, Jonas B.
Formula: C28H45Cl2OPRu
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: -2515.04909368 Eh

Energy Value Units
HF -2515.0490937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7716 -2.4500 5.1394 10.4574

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.1378 -231.1209 -255.4791 3.9537 -29.3083 12.2007

JOB |

Energies

Energy Value Units
SCF Done: -2523.93685923 Eh

Energy Value Units
HF -2523.9368592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9008 -1.2277 4.5009 8.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.3635 -229.7458 -248.5385 3.7967 -23.5302 6.6324

JOB |

Energies

Energy Value Units
SCF Done: -2523.93685923 Eh

Energy Value Units
HF -2523.9368592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9008 -1.2277 4.5009 8.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.3635 -229.7458 -248.5385 3.7967 -23.5303 6.6324

JOB |

Energies

Energy Value Units
SCF Done: -2523.96021919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2191 -1.8287 5.1104 9.0319

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.9830 -230.3426 -253.6942 5.3491 -24.9858 9.2875

JOB |

Energies

Energy Value Units
SCF Done: -2523.96021919 Eh
Zero-point correction 0.663532 Eh
Thermal correction to Energy 0.700614 Eh
Thermal correction to Enthalpy 0.701558 Eh
Thermal correction to Gibbs Free Energy 0.595151 Eh
Sum of electronic and zero-point Energies -2523.296687 Eh
Sum of electronic and thermal Energies -2523.259605 Eh
Sum of electronic and thermal Enthalpies -2523.258661 Eh
Sum of electronic and thermal Free Energies -2523.365068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2191 -1.8287 5.1104 9.0319

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.9829 -230.3426 -253.6941 5.3491 -24.9858 9.2875

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