GENERAL INFO

Title: /Structure for truncated Ru-catalyzed entry 1 to entry 4 Ru-catalyzed entry1 beta-lactone
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499731
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C35H30ClN6O6Ru
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: -2685.08412916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3732 7.2440 -4.2491 9.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.4372 -232.3706 -257.6316 -29.8859 -6.3607 6.7172

JOB |

Energies

Energy Value Units
SCF Done: -2685.08412916 Eh
Zero-point correction 0.606593 Eh
Thermal correction to Energy 0.648902 Eh
Thermal correction to Enthalpy 0.649846 Eh
Thermal correction to Gibbs Free Energy 0.527471 Eh
Sum of electronic and zero-point Energies -2684.477536 Eh
Sum of electronic and thermal Energies -2684.435227 Eh
Sum of electronic and thermal Enthalpies -2684.434283 Eh
Sum of electronic and thermal Free Energies -2684.556658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3733 7.2440 -4.2491 9.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.4376 -232.3707 -257.6317 -29.8860 -6.3606 6.7172

Report data Creative Commons License
This HTML file Creative Commons License