GENERAL INFO

Title: /Figure S9/Optimization_frequencies Int1-2ac-dd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494527
Program: Gaussian 16 ES64L-G16RevA.03
Author: Roca Sanchez, Izan: Luis Luis, Josep Maria: Romero Garcia, Maria Isabel
Formula: C29H23Cl2N3Ru
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2297.70625338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1718 -2.3824 0.8897 7.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.2016 -183.9711 -261.2317 -17.5059 -12.4684 -4.3105

JOB |

Energies

Energy Value Units
SCF Done: -2297.70625338 Eh
Zero-point correction 0.457549 Eh
Thermal correction to Energy 0.485280 Eh
Thermal correction to Enthalpy 0.486224 Eh
Thermal correction to Gibbs Free Energy 0.398697 Eh
Sum of electronic and zero-point Energies -2297.248705 Eh
Sum of electronic and thermal Energies -2297.220973 Eh
Sum of electronic and thermal Enthalpies -2297.220029 Eh
Sum of electronic and thermal Free Energies -2297.307556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1718 -2.3824 0.8897 7.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.2015 -183.9712 -261.2317 -17.5059 -12.4684 -4.3105

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