GENERAL INFO

Title: /GeomOpt_wB97XD M32
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197294
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: -3942.39848034 Eh

Energy Value Units
HF -3942.3984803 Eh

Spin

S^2

S**2 before annihilation = 2.0621

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3333 -1.0201 -5.5246 5.7740

Quadrupole moment

XX YY ZZ XY XZ YZ
-367.6932 -377.0019 -519.8530 17.9672 -46.7944 -97.1708

JOB |

Energies

Energy Value Units
SCF Done: -3959.27733375 Eh

Energy Value Units
HF -3959.2773337 Eh

Spin

S^2

S**2 before annihilation = 2.0099

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0525 -0.7778 -0.1012 0.7861

Quadrupole moment

XX YY ZZ XY XZ YZ
-373.2078 -363.9276 -337.0021 0.5743 -33.4405 -22.8333

JOB |

Energies

Energy Value Units
SCF Done: -3959.27733375 Eh

Energy Value Units
HF -3959.2773338 Eh

Spin

S^2

S**2 before annihilation = 2.0099

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0525 -0.7778 -0.1012 0.7861

Quadrupole moment

XX YY ZZ XY XZ YZ
-373.2078 -363.9276 -337.0021 0.5743 -33.4405 -22.8333

JOB |

Energies

Energy Value Units
SCF Done: -3959.27733368 Eh

Spin

S^2

S**2 before annihilation = 2.0099

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0427 -0.8052 -0.1136 0.8143

Quadrupole moment

XX YY ZZ XY XZ YZ
-373.3060 -364.6697 -337.4873 0.2817 -33.7156 -23.4920

JOB |

Energies

Energy Value Units
SCF Done: -3959.27733368 Eh
Zero-point correction 0.912407 Eh
Thermal correction to Energy 0.973599 Eh
Thermal correction to Enthalpy 0.974543 Eh
Thermal correction to Gibbs Free Energy 0.811603 Eh
Sum of electronic and zero-point Energies -3958.364927 Eh
Sum of electronic and thermal Energies -3958.303734 Eh
Sum of electronic and thermal Enthalpies -3958.302790 Eh
Sum of electronic and thermal Free Energies -3958.465730 Eh

Spin

S^2

S**2 before annihilation = 2.0099

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0427 -0.8052 -0.1136 0.8143

Quadrupole moment

XX YY ZZ XY XZ YZ
-373.3060 -364.6697 -337.4873 0.2817 -33.7156 -23.4920

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