GENERAL INFO

Title: 6_anti_T
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478750
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C32H30CoF6N2O3
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: -3552.05352913 Eh

Spin

S^2

S**2 before annihilation = 2.0169

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9393 1.1557 0.2921 6.0578

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.8266 -224.4485 -239.3495 -3.3795 -8.2789 13.2272

JOB |

Energies

Energy Value Units
SCF Done: -3552.05352913 Eh
Zero-point correction 0.566826 Eh
Thermal correction to Energy 0.609904 Eh
Thermal correction to Enthalpy 0.610848 Eh
Thermal correction to Gibbs Free Energy 0.484627 Eh
Sum of electronic and zero-point Energies -3551.486703 Eh
Sum of electronic and thermal Energies -3551.443626 Eh
Sum of electronic and thermal Enthalpies -3551.442681 Eh
Sum of electronic and thermal Free Energies -3551.568902 Eh

Spin

S^2

S**2 before annihilation = 2.0169

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9393 1.1557 0.2921 6.0578

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.8266 -224.4485 -239.3495 -3.3795 -8.2789 13.2272

JOB |

Energies

Energy Value Units
SCF Done: -3554.65771691 Eh

Energy Value Units
HF -3554.6577169 Eh

Spin

S^2

S**2 before annihilation = 2.0163

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3524 1.1370 0.3448 6.4626

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6259 -225.5415 -240.3364 -3.3005 -8.4363 13.6948

JOB |

Energies

Energy Value Units
SCF Done: -3554.97098016 Eh

Energy Value Units
HF -3554.9709802 Eh

Spin

S^2

S**2 before annihilation = 2.0337

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6735 0.8351 -0.0628 6.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6653 -226.7996 -236.8846 -2.7563 -7.3706 11.6549

JOB |

Energies

Energy Value Units
SCF Done: -3553.92683929 Eh

Energy Value Units
HF -3553.9268393 Eh

Spin

S^2

S**2 before annihilation = 2.0212

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3088 1.0108 0.3078 6.3967

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.1542 -226.7030 -238.7631 -3.1818 -8.3633 12.8876

JOB |

Energies

Energy Value Units
SCF Done: -3552.75676777 Eh

Energy Value Units
HF -3552.7567678 Eh

Spin

S^2

S**2 before annihilation = 2.0225

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5844 1.0186 0.3221 6.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2033 -225.7125 -240.1464 -3.0197 -8.3659 13.4511

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