GENERAL INFO

Title: IM5C3(S)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286278
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C24H21ClN2O3Ru
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1814.97910832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8774 1.4828 -1.9881 3.1106

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0659 -169.5271 -212.2241 23.8110 -11.9706 -6.6076

JOB |

Energies

Energy Value Units
SCF Done: -1814.97910832 Eh
Zero-point correction 0.405431 Eh
Thermal correction to Energy 0.432792 Eh
Thermal correction to Enthalpy 0.433736 Eh
Thermal correction to Gibbs Free Energy 0.346154 Eh
Sum of electronic and zero-point Energies -1814.573677 Eh
Sum of electronic and thermal Energies -1814.546316 Eh
Sum of electronic and thermal Enthalpies -1814.545372 Eh
Sum of electronic and thermal Free Energies -1814.632954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8774 1.4828 -1.9881 3.1106

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0659 -169.5271 -212.2241 23.8110 -11.9706 -6.6076

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