GENERAL INFO

Title: 13_iso_S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478760
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C32H30CoF6N2O3
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD RM06L RM06 RPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

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: -3552.03006077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6570 -2.2914 -3.9927 4.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.8628 -219.2445 -246.8625 -1.7198 -6.1058 4.1111

JOB |

Energies

Energy Value Units
SCF Done: -3552.03006077 Eh
Zero-point correction 0.570689 Eh
Thermal correction to Energy 0.612020 Eh
Thermal correction to Enthalpy 0.612964 Eh
Thermal correction to Gibbs Free Energy 0.494243 Eh
Sum of electronic and zero-point Energies -3551.459372 Eh
Sum of electronic and thermal Energies -3551.418041 Eh
Sum of electronic and thermal Enthalpies -3551.417096 Eh
Sum of electronic and thermal Free Energies -3551.535818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6570 -2.2914 -3.9927 4.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.8628 -219.2445 -246.8625 -1.7198 -6.1058 4.1111

JOB |

Energies

Energy Value Units
SCF Done: -3554.63509384 Eh

Energy Value Units
HF -3554.6350938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1477 -3.9441 5.0349 7.1285

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.1525 -218.7738 -243.7945 -4.1280 -4.7497 -11.9195

JOB |

Energies

Energy Value Units
SCF Done: -3554.96166008 Eh

Energy Value Units
HF -3554.9616601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8788 -4.1720 3.9032 6.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.9070 -218.4949 -241.2327 -1.8619 -2.8924 -9.3595

JOB |

Energies

Energy Value Units
SCF Done: -3553.90318571 Eh

Energy Value Units
HF -3553.9031857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6731 -3.9586 4.5651 6.6073

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.5044 -219.4915 -243.4853 -3.3965 -4.0276 -10.7242

JOB |

Energies

Energy Value Units
SCF Done: -3552.73818038 Eh

Energy Value Units
HF -3552.7381804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5680 -4.1336 4.6815 6.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.9374 -218.5917 -242.9184 -3.5102 -4.0350 -11.1876

Report data Creative Commons License
This HTML file Creative Commons License