GENERAL INFO

Title: /Entry3N with ruthenium catalyst Fragmentation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499788
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: -2817.72121823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6572 0.0238 3.8695 6.8540

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.1100 -269.4002 -267.0878 -31.8628 22.1115 16.0685

JOB |

Energies

Energy Value Units
SCF Done: -2817.72121823 Eh
Zero-point correction 0.656853 Eh
Thermal correction to Energy 0.702097 Eh
Thermal correction to Enthalpy 0.703041 Eh
Thermal correction to Gibbs Free Energy 0.574015 Eh
Sum of electronic and zero-point Energies -2817.064366 Eh
Sum of electronic and thermal Energies -2817.019121 Eh
Sum of electronic and thermal Enthalpies -2817.018177 Eh
Sum of electronic and thermal Free Energies -2817.147203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6572 0.0237 3.8695 6.8540

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.1097 -269.4005 -267.0879 -31.8632 22.1115 16.0685

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