GENERAL INFO

Title: TS2C3(T)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278926
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C27H24Cl2Cu2N2O6Ru
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

Frozen section

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -5896.38778765 Eh

Spin

S^2

S**2 before annihilation = 2.0593

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7361 2.1119 15.9484 16.7702

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.8570 -261.7896 -214.2335 16.1502 5.3350 39.3006

JOB |

Energies

Energy Value Units
SCF Done: -5896.38778765 Eh
Zero-point correction 0.471253 Eh
Thermal correction to Energy 0.510413 Eh
Thermal correction to Enthalpy 0.511357 Eh
Thermal correction to Gibbs Free Energy 0.396588 Eh
Sum of electronic and zero-point Energies -5895.916535 Eh
Sum of electronic and thermal Energies -5895.877374 Eh
Sum of electronic and thermal Enthalpies -5895.876430 Eh
Sum of electronic and thermal Free Energies -5895.991200 Eh

Spin

S^2

S**2 before annihilation = 2.0593

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7361 2.1119 15.9484 16.7702

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.8570 -261.7896 -214.2335 16.1502 5.3350 39.3006

JOB |

Energies

Energy Value Units
SCF Done: -5896.38674281 Eh

Spin

S^2

S**2 before annihilation = 2.0963

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7318 2.4102 16.4472 17.2832

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.1004 -262.6572 -210.2772 15.9538 7.0119 41.6210

JOB |

Energies

Energy Value Units
SCF Done: -5896.38674281 Eh
Zero-point correction 0.471855 Eh
Thermal correction to Energy 0.510805 Eh
Thermal correction to Enthalpy 0.511749 Eh
Thermal correction to Gibbs Free Energy 0.398054 Eh
Sum of electronic and zero-point Energies -5895.914888 Eh
Sum of electronic and thermal Energies -5895.875938 Eh
Sum of electronic and thermal Enthalpies -5895.874994 Eh
Sum of electronic and thermal Free Energies -5895.988689 Eh

Spin

S^2

S**2 before annihilation = 2.0963

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7318 2.4102 16.4472 17.2832

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.1004 -262.6572 -210.2772 15.9538 7.0119 41.6210

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