GENERAL INFO

Title: I7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194408
Program: Gaussian 09 ES64L-G09RevE.01
Author: Garcia Melchor, Max
Formula: C38H43B2CoN6
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1997.58985243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0071 3.1667 -2.8924 4.7352

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.5932 -250.2805 -295.2285 5.7358 -7.2183 3.2190

JOB |

Energies

Energy Value Units
SCF Done: -1997.58985243 Eh
Zero-point correction 0.743493 Eh
Thermal correction to Energy 0.788096 Eh
Thermal correction to Enthalpy 0.789040 Eh
Thermal correction to Gibbs Free Energy 0.665877 Eh
Sum of electronic and zero-point Energies -1996.846360 Eh
Sum of electronic and thermal Energies -1996.801757 Eh
Sum of electronic and thermal Enthalpies -1996.800813 Eh
Sum of electronic and thermal Free Energies -1996.923976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0071 3.1667 -2.8924 4.7352

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.5932 -250.2806 -295.2285 5.7358 -7.2183 3.2190

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