GENERAL INFO

Title: /GeomOpt_wB97XD M26
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Foscato, Marco
Formula: C44H56Cl4N4Ru2
Calculation type: Geometry optimization Minimum
Method(s): UHF UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

JOB |

Energies

Energy Value Units
SCF Done: -3942.51903903 Eh

Energy Value Units
HF -3942.519039 Eh

Spin

S^2

S**2 before annihilation = 2.0250

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2376 -3.5628 0.3880 4.8297

Quadrupole moment

XX YY ZZ XY XZ YZ
-419.7950 -458.3598 -316.0185 -66.6653 -62.3871 -37.8358

JOB |

Energies

Energy Value Units
SCF Done: -3959.25493166 Eh

Energy Value Units
HF -3959.2549317 Eh

Spin

S^2

S**2 before annihilation = 2.0132

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0141 -3.5260 0.3711 4.6535

Quadrupole moment

XX YY ZZ XY XZ YZ
-407.5530 -449.2420 -309.4167 -63.4660 -58.6928 -38.7493

JOB |

Energies

Energy Value Units
SCF Done: -3959.25493166 Eh

Energy Value Units
HF -3959.2549317 Eh

Spin

S^2

S**2 before annihilation = 2.0132

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0141 -3.5260 0.3711 4.6535

Quadrupole moment

XX YY ZZ XY XZ YZ
-407.5530 -449.2420 -309.4168 -63.4660 -58.6928 -38.7493

JOB |

Energies

Energy Value Units
SCF Done: -3959.26028392 Eh

Spin

S^2

S**2 before annihilation = 2.0128

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4862 -2.5846 0.0905 3.5874

Quadrupole moment

XX YY ZZ XY XZ YZ
-403.3280 -421.5375 -318.8540 -51.6077 -54.0811 -30.3738

JOB |

Energies

Energy Value Units
SCF Done: -3959.26028392 Eh
Zero-point correction 0.911931 Eh
Thermal correction to Energy 0.973652 Eh
Thermal correction to Enthalpy 0.974597 Eh
Thermal correction to Gibbs Free Energy 0.807815 Eh
Sum of electronic and zero-point Energies -3958.348353 Eh
Sum of electronic and thermal Energies -3958.286632 Eh
Sum of electronic and thermal Enthalpies -3958.285687 Eh
Sum of electronic and thermal Free Energies -3958.452469 Eh

Spin

S^2

S**2 before annihilation = 2.0128

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4862 -2.5846 0.0905 3.5874

Quadrupole moment

XX YY ZZ XY XZ YZ
-403.3281 -421.5375 -318.8542 -51.6078 -54.0812 -30.3739

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