GENERAL INFO

Title: IM3C4(T)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278941
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 3

JOB |

Energies

Energy Value Units
SCF Done: -6125.11192150 Eh

Spin

S^2

S**2 before annihilation = 2.0043

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4298 1.2940 2.6472 7.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.8325 -244.8230 -312.6752 10.8602 0.9378 -26.6394

JOB |

Energies

Energy Value Units
SCF Done: -6125.11192150 Eh
Zero-point correction 0.534652 Eh
Thermal correction to Energy 0.578781 Eh
Thermal correction to Enthalpy 0.579725 Eh
Thermal correction to Gibbs Free Energy 0.456312 Eh
Sum of electronic and zero-point Energies -6124.577270 Eh
Sum of electronic and thermal Energies -6124.533140 Eh
Sum of electronic and thermal Enthalpies -6124.532196 Eh
Sum of electronic and thermal Free Energies -6124.655610 Eh

Spin

S^2

S**2 before annihilation = 2.0043

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4298 1.2940 2.6472 7.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.8325 -244.8230 -312.6752 10.8602 0.9378 -26.6394

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