GENERAL INFO

Title: /Structure for truncated Ru-catalyzed entry 1 to entry 4 Ru-catalyzed entry3 reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499739
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C37H32ClN6O7Ru
Calculation type: Geometry optimization Minimum
Method(s): b3lyp
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -2837.56235612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0910 -0.0186 -3.5267 5.4013

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.1078 -238.2739 -270.7407 19.2417 -14.1041 9.8976

JOB |

Energies

Energy Value Units
SCF Done: -2837.56235612 Eh
Zero-point correction 0.649740 Eh
Thermal correction to Energy 0.693045 Eh
Thermal correction to Enthalpy 0.693989 Eh
Thermal correction to Gibbs Free Energy 0.571919 Eh
Sum of electronic and zero-point Energies -2836.912616 Eh
Sum of electronic and thermal Energies -2836.869311 Eh
Sum of electronic and thermal Enthalpies -2836.868367 Eh
Sum of electronic and thermal Free Energies -2836.990437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0910 -0.0186 -3.5268 5.4013

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.1079 -238.2741 -270.7408 19.2419 -14.1041 9.8976

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