GENERAL INFO

Title: /GeomOpt_PBEPBE_GD3MBJ Ru9_9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312036
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C32H48Cl2N2Ru
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: -2361.48704627 Eh

Energy Value Units
HF -2361.4870463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5838 -4.3688 -0.2035 4.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.1309 -251.3397 -252.3025 -0.4903 15.5070 -2.2268

JOB |

Energies

Energy Value Units
SCF Done: -2370.99750689 Eh

Energy Value Units
HF -2370.9975069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5088 -3.8019 -0.1774 3.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.2126 -246.7018 -247.3899 -0.2360 13.9132 -1.9935

JOB |

Energies

Energy Value Units
SCF Done: -2370.99750689 Eh

Energy Value Units
HF -2370.9975069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5088 -3.8019 -0.1774 3.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.2127 -246.7018 -247.3897 -0.2360 13.9133 -1.9935

JOB |

Energies

Energy Value Units
SCF Done: -2370.99750689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5088 -3.8019 -0.1774 3.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.2126 -246.7018 -247.3897 -0.2360 13.9133 -1.9935

JOB |

Energies

Energy Value Units
SCF Done: -2370.99750689 Eh
Zero-point correction 0.710862 Eh
Thermal correction to Energy 0.754799 Eh
Thermal correction to Enthalpy 0.755743 Eh
Thermal correction to Gibbs Free Energy 0.636865 Eh
Sum of electronic and zero-point Energies -2370.286644 Eh
Sum of electronic and thermal Energies -2370.242708 Eh
Sum of electronic and thermal Enthalpies -2370.241764 Eh
Sum of electronic and thermal Free Energies -2370.360642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5088 -3.8019 -0.1774 3.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.2127 -246.7018 -247.3897 -0.2360 13.9133 -1.9935

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