GENERAL INFO

Title: /GeomOpt_wB97XD M16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Foscato, Marco
Formula: C44H56Cl4N4Ru2
Calculation type: Geometry optimization Minimum
Method(s): RHF RwB97XD - Grimme-D2
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: -3942.53544179 Eh

Energy Value Units
HF -3942.5354418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4087 -0.6318 -1.1107 1.9019

Quadrupole moment

XX YY ZZ XY XZ YZ
-404.5764 -362.4691 -390.0493 -13.1213 -68.4429 -32.3951

JOB |

Energies

Energy Value Units
SCF Done: -3959.27992899 Eh

Energy Value Units
HF -3959.279929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6532 -1.0131 -0.7893 2.0934

Quadrupole moment

XX YY ZZ XY XZ YZ
-397.7916 -368.1484 -370.3288 -18.3500 -68.4106 -34.0968

JOB |

Energies

Energy Value Units
SCF Done: -3959.27992899 Eh

Energy Value Units
HF -3959.279929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6532 -1.0132 -0.7893 2.0935

Quadrupole moment

XX YY ZZ XY XZ YZ
-397.7917 -368.1485 -370.3288 -18.3502 -68.4107 -34.0969

JOB |

Energies

Energy Value Units
SCF Done: -3959.27992914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6535 -1.0131 -0.7899 2.0939

Quadrupole moment

XX YY ZZ XY XZ YZ
-397.7945 -368.1497 -370.3456 -18.3557 -68.4195 -34.0999

JOB |

Energies

Energy Value Units
SCF Done: -3959.27992914 Eh
Zero-point correction 0.913455 Eh
Thermal correction to Energy 0.974821 Eh
Thermal correction to Enthalpy 0.975765 Eh
Thermal correction to Gibbs Free Energy 0.815166 Eh
Sum of electronic and zero-point Energies -3958.366474 Eh
Sum of electronic and thermal Energies -3958.305109 Eh
Sum of electronic and thermal Enthalpies -3958.304164 Eh
Sum of electronic and thermal Free Energies -3958.464763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6535 -1.0132 -0.7899 2.0939

Quadrupole moment

XX YY ZZ XY XZ YZ
-397.7945 -368.1499 -370.3456 -18.3557 -68.4195 -34.1000

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