GENERAL INFO

Title: /GeomOpt_PBEPBE_GD3MBJ Ru21_9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312038
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C34H52Cl2N2Ru
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

Frozen section

JOB |

Energies

Energy Value Units
SCF Done: -2449.50299731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5457 -2.8407 -0.2552 2.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.5396 -258.3569 -258.5226 -0.7837 15.5933 -1.2075

JOB |

Energies

Energy Value Units
SCF Done: -2449.50206326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2799 -2.9105 -0.0990 2.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.5559 -259.3004 -257.2349 -1.1898 16.1495 -1.2720

JOB |

Energies

Energy Value Units
SCF Done: -2449.50206326 Eh
Zero-point correction 0.761880 Eh
Thermal correction to Energy 0.809241 Eh
Thermal correction to Enthalpy 0.810185 Eh
Thermal correction to Gibbs Free Energy 0.684323 Eh
Sum of electronic and zero-point Energies -2448.740183 Eh
Sum of electronic and thermal Energies -2448.692822 Eh
Sum of electronic and thermal Enthalpies -2448.691878 Eh
Sum of electronic and thermal Free Energies -2448.817740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2799 -2.9105 -0.0990 2.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.5559 -259.3004 -257.2350 -1.1898 16.1495 -1.2720

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