GENERAL INFO

Title: TS4C4(T)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278921
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C25H22Cl2N2O4Ru
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 3

Frozen section

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -2388.60517218 Eh

Spin

S^2

S**2 before annihilation = 2.0116

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1667 7.5970 2.9488 14.6437

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.3036 -176.7671 -183.0551 -5.5542 15.0539 -15.9481

JOB |

Energies

Energy Value Units
SCF Done: -2388.60517218 Eh
Zero-point correction 0.424305 Eh
Thermal correction to Energy 0.454324 Eh
Thermal correction to Enthalpy 0.455268 Eh
Thermal correction to Gibbs Free Energy 0.362188 Eh
Sum of electronic and zero-point Energies -2388.180867 Eh
Sum of electronic and thermal Energies -2388.150848 Eh
Sum of electronic and thermal Enthalpies -2388.149904 Eh
Sum of electronic and thermal Free Energies -2388.242985 Eh

Spin

S^2

S**2 before annihilation = 2.0116

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1667 7.5970 2.9488 14.6437

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.3036 -176.7671 -183.0551 -5.5542 15.0539 -15.9481

JOB |

Energies

Energy Value Units
SCF Done: -2388.59706790 Eh

Spin

S^2

S**2 before annihilation = 2.0164

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0641 4.0679 3.3515 12.2554

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.1501 -183.0355 -185.4069 -4.8437 11.3995 -4.5095

JOB |

Energies

Energy Value Units
SCF Done: -2388.59706790 Eh
Zero-point correction 0.423871 Eh
Thermal correction to Energy 0.454081 Eh
Thermal correction to Enthalpy 0.455025 Eh
Thermal correction to Gibbs Free Energy 0.361531 Eh
Sum of electronic and zero-point Energies -2388.173197 Eh
Sum of electronic and thermal Energies -2388.142987 Eh
Sum of electronic and thermal Enthalpies -2388.142042 Eh
Sum of electronic and thermal Free Energies -2388.235537 Eh

Spin

S^2

S**2 before annihilation = 2.0164

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0641 4.0679 3.3515 12.2554

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.1501 -183.0355 -185.4069 -4.8437 11.3995 -4.5095

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