GENERAL INFO

Title: 6_iso_T
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478751
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

Full point group
Full point group C1 NOp 1

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: -3552.05392000 Eh

Spin

S^2

S**2 before annihilation = 2.0214

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8822 1.3448 1.2012 7.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.9495 -224.8966 -232.9929 -1.0763 -8.3715 0.6661

JOB |

Energies

Energy Value Units
SCF Done: -3552.05392000 Eh
Zero-point correction 0.567935 Eh
Thermal correction to Energy 0.610618 Eh
Thermal correction to Enthalpy 0.611563 Eh
Thermal correction to Gibbs Free Energy 0.485777 Eh
Sum of electronic and zero-point Energies -3551.485985 Eh
Sum of electronic and thermal Energies -3551.443302 Eh
Sum of electronic and thermal Enthalpies -3551.442357 Eh
Sum of electronic and thermal Free Energies -3551.568143 Eh

Spin

S^2

S**2 before annihilation = 2.0214

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8822 1.3448 1.2012 7.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.9495 -224.8966 -232.9929 -1.0763 -8.3715 0.6661

JOB |

Energies

Energy Value Units
SCF Done: -3554.65890979 Eh

Energy Value Units
HF -3554.6589098 Eh

Spin

S^2

S**2 before annihilation = 2.0202

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8766 -4.6824 -2.2479 5.9374

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.1821 -227.8555 -230.6406 1.6428 0.7331 -3.7391

JOB |

Energies

Energy Value Units
SCF Done: -3554.97349149 Eh

Energy Value Units
HF -3554.9734915 Eh

Spin

S^2

S**2 before annihilation = 2.0374

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7809 -4.8832 -3.1331 6.4339

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1695 -227.0611 -230.3998 1.6647 1.4117 -1.2711

JOB |

Energies

Energy Value Units
SCF Done: -3553.92739026 Eh

Energy Value Units
HF -3553.9273903 Eh

Spin

S^2

S**2 before annihilation = 2.0234

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8009 -4.6383 -2.4370 5.9412

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.9271 -228.3617 -231.4902 1.8741 1.2789 -3.0690

JOB |

Energies

Energy Value Units
SCF Done: -3552.75889158 Eh

Energy Value Units
HF -3552.7588916 Eh

Spin

S^2

S**2 before annihilation = 2.0315

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7010 -4.7694 -2.5223 6.0337

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.2141 -227.8473 -230.9117 1.7704 0.2884 -3.2258

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