GENERAL INFO

Title: /Entry3N with ruthenium catalyst beta-lactone
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499786
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: -2817.76697292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6149 5.9419 -1.1310 7.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.1558 -247.3754 -266.3623 -36.6717 12.8827 6.4640

JOB |

Energies

Energy Value Units
SCF Done: -2817.76697292 Eh
Zero-point correction 0.661684 Eh
Thermal correction to Energy 0.705586 Eh
Thermal correction to Enthalpy 0.706530 Eh
Thermal correction to Gibbs Free Energy 0.580634 Eh
Sum of electronic and zero-point Energies -2817.105289 Eh
Sum of electronic and thermal Energies -2817.061387 Eh
Sum of electronic and thermal Enthalpies -2817.060443 Eh
Sum of electronic and thermal Free Energies -2817.186339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6149 5.9419 -1.1310 7.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.1557 -247.3754 -266.3623 -36.6717 12.8827 6.4641

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