GENERAL INFO

Title: /GeomOpt_wB97XD M33
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197293
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: -3942.55094648 Eh

Energy Value Units
HF -3942.5509465 Eh

Spin

S^2

S**2 before annihilation = 2.0219

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2242 -0.0372 -0.3232 0.3951

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.6716 -350.2610 -402.9653 2.0494 -19.9205 -10.1346

JOB |

Energies

Energy Value Units
SCF Done: -3959.25241297 Eh

Energy Value Units
HF -3959.252413 Eh

Spin

S^2

S**2 before annihilation = 2.0107

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1547 -0.0431 -0.2104 0.2647

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.4886 -342.2782 -391.3272 3.9349 -17.9957 -8.7698

JOB |

Energies

Energy Value Units
SCF Done: -3959.25241297 Eh

Energy Value Units
HF -3959.252413 Eh

Spin

S^2

S**2 before annihilation = 2.0107

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1547 -0.0431 -0.2104 0.2647

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.4886 -342.2782 -391.3272 3.9349 -17.9957 -8.7698

JOB |

Energies

Energy Value Units
SCF Done: -3959.27907821 Eh

Spin

S^2

S**2 before annihilation = 2.0096

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1165 -0.6994 -1.0427 1.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.5984 -343.3034 -385.3560 10.1385 -15.5957 -6.6422

JOB |

Energies

Energy Value Units
SCF Done: -3959.27907821 Eh
Zero-point correction 0.912747 Eh
Thermal correction to Energy 0.974744 Eh
Thermal correction to Enthalpy 0.975689 Eh
Thermal correction to Gibbs Free Energy 0.810108 Eh
Sum of electronic and zero-point Energies -3958.366331 Eh
Sum of electronic and thermal Energies -3958.304334 Eh
Sum of electronic and thermal Enthalpies -3958.303390 Eh
Sum of electronic and thermal Free Energies -3958.468970 Eh

Spin

S^2

S**2 before annihilation = 2.0096

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1165 -0.6993 -1.0427 1.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.5983 -343.3034 -385.3559 10.1385 -15.5957 -6.6422

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