GENERAL INFO

Title: Co-cat-py
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194406
Program: Gaussian 09 EM64L-G09RevA.02
Author: Garcia Melchor, Max
Formula: C43H38CoN5
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
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: -2080.52560483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 7.2303 -0.4588 7.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.2096 -261.9606 -281.4643 0.0001 -0.0002 -2.5660

JOB |

Energies

Energy Value Units
SCF Done: -2080.52560483 Eh
Zero-point correction 0.713041 Eh
Thermal correction to Energy 0.755875 Eh
Thermal correction to Enthalpy 0.756819 Eh
Thermal correction to Gibbs Free Energy 0.635233 Eh
Sum of electronic and zero-point Energies -2079.812564 Eh
Sum of electronic and thermal Energies -2079.769730 Eh
Sum of electronic and thermal Enthalpies -2079.768786 Eh
Sum of electronic and thermal Free Energies -2079.890372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 7.2303 -0.4588 7.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.2096 -261.9605 -281.4643 0.0001 -0.0002 -2.5660

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