GENERAL INFO

Title: 13_S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478761
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: -3552.02926551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4226 -2.9747 1.8774 3.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.7135 -222.0942 -251.3998 8.9619 2.4566 7.0196

JOB |

Energies

Energy Value Units
SCF Done: -3552.02926551 Eh
Zero-point correction 0.570799 Eh
Thermal correction to Energy 0.612168 Eh
Thermal correction to Enthalpy 0.613112 Eh
Thermal correction to Gibbs Free Energy 0.493422 Eh
Sum of electronic and zero-point Energies -3551.458466 Eh
Sum of electronic and thermal Energies -3551.417098 Eh
Sum of electronic and thermal Enthalpies -3551.416154 Eh
Sum of electronic and thermal Free Energies -3551.535844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4226 -2.9747 1.8774 3.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.7135 -222.0942 -251.3998 8.9619 2.4566 7.0196

JOB |

Energies

Energy Value Units
SCF Done: -3554.63524893 Eh

Energy Value Units
HF -3554.6352489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1719 -3.1131 -4.9550 7.1866

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.6342 -219.5737 -246.8355 -7.1548 -5.7609 4.7755

JOB |

Energies

Energy Value Units
SCF Done: -3554.95975922 Eh

Energy Value Units
HF -3554.9597592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3223 -2.8739 -3.9167 5.8853

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.0993 -220.3013 -243.7997 -6.3888 -3.9505 4.3328

JOB |

Energies

Energy Value Units
SCF Done: -3553.90352059 Eh

Energy Value Units
HF -3553.9035206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8804 -3.0094 -4.5092 6.6668

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.0342 -220.7943 -246.2271 -6.9073 -4.9227 4.5393

JOB |

Energies

Energy Value Units
SCF Done: -3552.73639852 Eh

Energy Value Units
HF -3552.7363985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7657 -3.0772 -4.6667 6.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.9370 -219.9962 -246.2111 -7.4417 -5.2536 4.7359

Report data Creative Commons License
This HTML file Creative Commons License