GENERAL INFO

Title: 3_iso_T
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478743
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C28H24CoF6N2O2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD UM06L UM06 UPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 3

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -3321.00295741 Eh

Spin

S^2

S**2 before annihilation = 2.3411

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4051 -2.0978 -0.3215 4.8897

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7683 -193.9047 -213.3324 0.6220 7.0301 5.2487

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Energies

Energy Value Units
SCF Done: -3321.00295741 Eh
Zero-point correction 0.471177 Eh
Thermal correction to Energy 0.508452 Eh
Thermal correction to Enthalpy 0.509396 Eh
Thermal correction to Gibbs Free Energy 0.395869 Eh
Sum of electronic and zero-point Energies -3320.531781 Eh
Sum of electronic and thermal Energies -3320.494506 Eh
Sum of electronic and thermal Enthalpies -3320.493562 Eh
Sum of electronic and thermal Free Energies -3320.607088 Eh

Spin

S^2

S**2 before annihilation = 2.3411

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4051 -2.0978 -0.3215 4.8897

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7683 -193.9047 -213.3324 0.6220 7.0301 5.2487

JOB |

Energies

Energy Value Units
SCF Done: -3323.35582289 Eh

Energy Value Units
HF -3323.3558229 Eh

Spin

S^2

S**2 before annihilation = 2.3386

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7158 -2.0330 -0.2074 5.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1206 -195.1265 -213.8296 0.9825 7.7720 5.6744

JOB |

Energies

Energy Value Units
SCF Done: -3323.62903650 Eh

Energy Value Units
HF -3323.6295348 Eh

Spin

S^2

S**2 before annihilation = 2.1608

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5430 -1.1146 0.1843 4.6813

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2929 -195.4602 -212.3070 2.1904 8.6939 4.6996

JOB |

Energies

Energy Value Units
SCF Done: -3322.71033673 Eh

Energy Value Units
HF -3322.7103367 Eh

Spin

S^2

S**2 before annihilation = 2.2328

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6561 -1.7011 -0.1182 4.9585

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0452 -195.0871 -213.6437 0.8871 7.9696 5.6022

JOB |

Energies

Energy Value Units
SCF Done: -3321.64172648 Eh

Energy Value Units
HF -3321.6503693 Eh

Spin

S^2

S**2 before annihilation = 2.2862

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7884 -1.9999 -0.1867 5.1926

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8755 -195.1386 -213.9812 0.9515 7.8446 5.6997

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