GENERAL INFO

Title: 6_syn_T
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478752
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: -3552.05550754 Eh

Spin

S^2

S**2 before annihilation = 2.0192

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4133 0.8823 1.4219 6.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8781 -225.8877 -233.0730 -1.8196 -8.5972 7.1105

JOB |

Energies

Energy Value Units
SCF Done: -3552.05550754 Eh
Zero-point correction 0.566478 Eh
Thermal correction to Energy 0.609757 Eh
Thermal correction to Enthalpy 0.610701 Eh
Thermal correction to Gibbs Free Energy 0.482346 Eh
Sum of electronic and zero-point Energies -3551.489030 Eh
Sum of electronic and thermal Energies -3551.445751 Eh
Sum of electronic and thermal Enthalpies -3551.444807 Eh
Sum of electronic and thermal Free Energies -3551.573161 Eh

Spin

S^2

S**2 before annihilation = 2.0192

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4133 0.8823 1.4219 6.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8781 -225.8877 -233.0730 -1.8196 -8.5972 7.1105

JOB |

Energies

Energy Value Units
SCF Done: -3554.65904855 Eh

Energy Value Units
HF -3554.6590485 Eh

Spin

S^2

S**2 before annihilation = 2.0181

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2774 -3.9409 -4.0000 5.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.3812 -227.2480 -227.4488 -7.3665 -1.9199 -4.3804

JOB |

Energies

Energy Value Units
SCF Done: -3554.97204467 Eh

Energy Value Units
HF -3554.9720447 Eh

Spin

S^2

S**2 before annihilation = 2.0356

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4170 -3.8408 -4.6007 6.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.9841 -227.3786 -225.0608 -5.9774 -0.6432 -1.9042

JOB |

Energies

Energy Value Units
SCF Done: -3553.92785050 Eh

Energy Value Units
HF -3553.9278505 Eh

Spin

S^2

S**2 before annihilation = 2.0220

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2494 -3.8008 -4.0361 5.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.1128 -227.8647 -227.2107 -6.5597 -0.7618 -3.5699

JOB |

Energies

Energy Value Units
SCF Done: -3552.75860156 Eh

Energy Value Units
HF -3552.7586016 Eh

Spin

S^2

S**2 before annihilation = 2.0281

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4948 -3.8979 -4.1737 5.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.2347 -227.4856 -227.0892 -7.0502 -2.1007 -3.9265

Report data Creative Commons License
This HTML file Creative Commons License