GENERAL INFO

Title: /GeomOpt_PBEPBE_GD3MBJ Ru21_11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312037
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C26H36Cl2N2Ru
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

JOB |

Energies

Energy Value Units
SCF Done: -2135.41523211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4373 0.3776 -0.5111 2.5188

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.0692 -222.2084 -200.4491 3.7919 1.9539 -11.9845

JOB |

Energies

Energy Value Units
SCF Done: -2135.41522343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4388 0.3754 -0.4970 2.5170

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1178 -222.1716 -200.4242 3.7816 1.9836 -12.0500

JOB |

Energies

Energy Value Units
SCF Done: -2135.41522343 Eh
Zero-point correction 0.543262 Eh
Thermal correction to Energy 0.580208 Eh
Thermal correction to Enthalpy 0.581153 Eh
Thermal correction to Gibbs Free Energy 0.472721 Eh
Sum of electronic and zero-point Energies -2134.871961 Eh
Sum of electronic and thermal Energies -2134.835015 Eh
Sum of electronic and thermal Enthalpies -2134.834071 Eh
Sum of electronic and thermal Free Energies -2134.942502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4388 0.3754 -0.4970 2.5170

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1178 -222.1716 -200.4242 3.7816 1.9836 -12.0500

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