GENERAL INFO

Title: IM2_S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248737
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C40H45CoNO5
Calculation type: Geometry optimization Minimum
Method(s): 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 Generic
Eps= 16.700000
Eps(inf)= 1.625625

JOB |

Energies

Energy Value Units
SCF Done: -3360.94964856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0884 9.6222 -8.0675 17.4299

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0642 -246.6529 -237.4082 3.1716 4.9270 -7.7833

JOB |

Energies

Energy Value Units
SCF Done: -3360.94964856 Eh
Zero-point correction 0.765509 Eh
Thermal correction to Energy 0.812568 Eh
Thermal correction to Enthalpy 0.813512 Eh
Thermal correction to Gibbs Free Energy 0.687688 Eh
Sum of electronic and zero-point Energies -3360.184140 Eh
Sum of electronic and thermal Energies -3360.137081 Eh
Sum of electronic and thermal Enthalpies -3360.136136 Eh
Sum of electronic and thermal Free Energies -3360.261960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0885 9.6222 -8.0675 17.4299

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0642 -246.6529 -237.4082 3.1716 4.9270 -7.7833

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