GENERAL INFO

Title: /GeomOpt_PBEPBE_GD3MBJ Ru12_9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312046
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C41H53Cl2N3Ru
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE - Grimme-D3(BJ)
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: -2771.33422331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4391 0.4077 0.5605 0.8205

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.6878 -297.6641 -288.1683 -21.4085 2.1512 -1.7718

JOB |

Energies

Energy Value Units
SCF Done: -2771.33422331 Eh
Zero-point correction 0.823610 Eh
Thermal correction to Energy 0.875722 Eh
Thermal correction to Enthalpy 0.876666 Eh
Thermal correction to Gibbs Free Energy 0.738225 Eh
Sum of electronic and zero-point Energies -2770.510614 Eh
Sum of electronic and thermal Energies -2770.458501 Eh
Sum of electronic and thermal Enthalpies -2770.457557 Eh
Sum of electronic and thermal Free Energies -2770.595998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4391 0.4077 0.5605 0.8205

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.6878 -297.6641 -288.1683 -21.4085 2.1512 -1.7718

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