GENERAL INFO

Title: TS_15_16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478741
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C32H30CoF6N2O3
Calculation type: Geometry optimization TS
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: -3551.95234364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4700 -0.3642 -3.6143 4.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.8986 -207.4291 -245.3367 -2.8354 15.7410 -9.4723

JOB |

Energies

Energy Value Units
SCF Done: -3551.95234364 Eh
Zero-point correction 0.566964 Eh
Thermal correction to Energy 0.609038 Eh
Thermal correction to Enthalpy 0.609982 Eh
Thermal correction to Gibbs Free Energy 0.489667 Eh
Sum of electronic and zero-point Energies -3551.385379 Eh
Sum of electronic and thermal Energies -3551.343306 Eh
Sum of electronic and thermal Enthalpies -3551.342362 Eh
Sum of electronic and thermal Free Energies -3551.462677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4700 -0.3642 -3.6143 4.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.8986 -207.4291 -245.3367 -2.8354 15.7410 -9.4723

JOB |

Energies

Energy Value Units
SCF Done: -3554.55685440 Eh

Energy Value Units
HF -3554.5568544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6140 0.6544 -3.2785 3.3991

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.7828 -234.7080 -250.0475 -15.5988 -1.5511 15.0686

JOB |

Energies

Energy Value Units
SCF Done: -3554.88621932 Eh

Energy Value Units
HF -3554.8862193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7896 0.3662 -3.3330 3.4447

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3340 -233.6241 -248.3677 -15.2488 -1.1148 13.4611

JOB |

Energies

Energy Value Units
SCF Done: -3553.83443459 Eh

Energy Value Units
HF -3553.8344346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6764 0.6211 -3.3133 3.4382

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.2211 -235.6595 -250.2460 -15.6678 -1.3806 14.4193

JOB |

Energies

Energy Value Units
SCF Done: -3552.65818857 Eh

Energy Value Units
HF -3552.6581886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5218 0.3957 -3.2823 3.3470

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.6614 -234.1865 -250.2132 -15.7371 -1.2437 14.7277

Report data Creative Commons License
This HTML file Creative Commons License