GENERAL INFO

Title: /GeomOpt_wB97XD M19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197305
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: -3942.49414974 Eh

Energy Value Units
HF -3942.4941497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2331 -0.0030 -0.1388 0.2713

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.3375 -352.3783 -401.0064 3.2955 -19.0388 -9.4637

JOB |

Energies

Energy Value Units
SCF Done: -3959.21876024 Eh

Energy Value Units
HF -3959.2187602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2084 -0.0476 0.0247 0.2152

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.4246 -344.3204 -389.0607 4.8544 -16.9304 -7.9991

JOB |

Energies

Energy Value Units
SCF Done: -3959.21876025 Eh

Energy Value Units
HF -3959.2187602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2084 -0.0476 0.0247 0.2152

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.4246 -344.3204 -389.0606 4.8544 -16.9304 -7.9991

JOB |

Energies

Energy Value Units
SCF Done: -3959.25717726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1991 -5.8439 -1.6647 7.3862

Quadrupole moment

XX YY ZZ XY XZ YZ
-322.6316 -354.8293 -369.7025 13.8083 -19.1011 -7.2118

JOB |

Energies

Energy Value Units
SCF Done: -3959.25717726 Eh
Zero-point correction 0.912224 Eh
Thermal correction to Energy 0.973450 Eh
Thermal correction to Enthalpy 0.974394 Eh
Thermal correction to Gibbs Free Energy 0.812753 Eh
Sum of electronic and zero-point Energies -3958.344953 Eh
Sum of electronic and thermal Energies -3958.283727 Eh
Sum of electronic and thermal Enthalpies -3958.282783 Eh
Sum of electronic and thermal Free Energies -3958.444425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1991 -5.8439 -1.6647 7.3862

Quadrupole moment

XX YY ZZ XY XZ YZ
-322.6316 -354.8293 -369.7025 13.8083 -19.1011 -7.2118

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