GENERAL INFO

Title: /Entry3N with ruthenium catalyst Reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499784
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C37H33ClN7O6Ru
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: -2817.72469426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7682 0.2613 -1.7551 5.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.1391 -243.0287 -264.6181 18.7104 -7.5133 9.1181

JOB |

Energies

Energy Value Units
SCF Done: -2817.72469426 Eh
Zero-point correction 0.662368 Eh
Thermal correction to Energy 0.705876 Eh
Thermal correction to Enthalpy 0.706820 Eh
Thermal correction to Gibbs Free Energy 0.584183 Eh
Sum of electronic and zero-point Energies -2817.062326 Eh
Sum of electronic and thermal Energies -2817.018818 Eh
Sum of electronic and thermal Enthalpies -2817.017874 Eh
Sum of electronic and thermal Free Energies -2817.140511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7682 0.2612 -1.7551 5.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.1392 -243.0290 -264.6181 18.7107 -7.5133 9.1181

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