GENERAL INFO

Title: IM5C3(T)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286282
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C24H21ClN2O3Ru
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: -1814.94858523 Eh

Spin

S^2

S**2 before annihilation = 2.0195

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5991 1.7007 -1.6641 2.4536

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2565 -162.4656 -218.1107 23.3582 -2.9274 -11.6640

JOB |

Energies

Energy Value Units
SCF Done: -1814.94858523 Eh
Zero-point correction 0.403066 Eh
Thermal correction to Energy 0.430823 Eh
Thermal correction to Enthalpy 0.431767 Eh
Thermal correction to Gibbs Free Energy 0.342043 Eh
Sum of electronic and zero-point Energies -1814.545519 Eh
Sum of electronic and thermal Energies -1814.517762 Eh
Sum of electronic and thermal Enthalpies -1814.516818 Eh
Sum of electronic and thermal Free Energies -1814.606542 Eh

Spin

S^2

S**2 before annihilation = 2.0195

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5991 1.7007 -1.6641 2.4536

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2565 -162.4656 -218.1107 23.3582 -2.9274 -11.6640

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