GENERAL INFO

Title: TS3C4(T)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278923
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C29H28Cl2Cu2N2O8Ru
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

JOB |

Energies

Energy Value Units
SCF Done: -6125.07269059 Eh

Spin

S^2

S**2 before annihilation = 2.0205

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4457 6.8399 5.2264 12.0594

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.2584 -246.3190 -306.8533 4.7789 5.3161 -26.3287

JOB |

Energies

Energy Value Units
SCF Done: -6125.07269059 Eh
Zero-point correction 0.531038 Eh
Thermal correction to Energy 0.576279 Eh
Thermal correction to Enthalpy 0.577223 Eh
Thermal correction to Gibbs Free Energy 0.448826 Eh
Sum of electronic and zero-point Energies -6124.541653 Eh
Sum of electronic and thermal Energies -6124.496412 Eh
Sum of electronic and thermal Enthalpies -6124.495468 Eh
Sum of electronic and thermal Free Energies -6124.623864 Eh

Spin

S^2

S**2 before annihilation = 2.0205

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4457 6.8399 5.2264 12.0594

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.2584 -246.3190 -306.8533 4.7789 5.3161 -26.3286

JOB |

Energies

Energy Value Units
SCF Done: -6125.06378338 Eh

Spin

S^2

S**2 before annihilation = 2.0258

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4213 6.7670 4.2955 13.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.0460 -244.1393 -306.1654 6.3834 6.2364 -25.9165

JOB |

Energies

Energy Value Units
SCF Done: -6125.06378338 Eh
Zero-point correction 0.531399 Eh
Thermal correction to Energy 0.576395 Eh
Thermal correction to Enthalpy 0.577339 Eh
Thermal correction to Gibbs Free Energy 0.450749 Eh
Sum of electronic and zero-point Energies -6124.532385 Eh
Sum of electronic and thermal Energies -6124.487388 Eh
Sum of electronic and thermal Enthalpies -6124.486444 Eh
Sum of electronic and thermal Free Energies -6124.613035 Eh

Spin

S^2

S**2 before annihilation = 2.0258

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4213 6.7670 4.2955 13.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.0459 -244.1393 -306.1654 6.3834 6.2365 -25.9165

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