GENERAL INFO

Title: IM3C4(Q)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278940
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C29H28Cl2Cu2N2O8Ru
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 5

JOB |

Energies

Energy Value Units
SCF Done: -6125.08181355 Eh

Spin

S^2

S**2 before annihilation = 6.0526

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3688 2.5009 2.9547 8.3237

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.5035 -251.7259 -308.0939 9.7959 1.4784 -28.0456

JOB |

Energies

Energy Value Units
SCF Done: -6125.08181355 Eh
Zero-point correction 0.531261 Eh
Thermal correction to Energy 0.576113 Eh
Thermal correction to Enthalpy 0.577057 Eh
Thermal correction to Gibbs Free Energy 0.451343 Eh
Sum of electronic and zero-point Energies -6124.550552 Eh
Sum of electronic and thermal Energies -6124.505701 Eh
Sum of electronic and thermal Enthalpies -6124.504757 Eh
Sum of electronic and thermal Free Energies -6124.630470 Eh

Spin

S^2

S**2 before annihilation = 6.0526

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3688 2.5009 2.9547 8.3237

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.5035 -251.7259 -308.0939 9.7959 1.4784 -28.0456

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