GENERAL INFO

Title: TS5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194397
Program: Gaussian 09 ES64L-G09RevE.01
Author: Garcia Melchor, Max
Formula: C38H43B2CoN6
Calculation type: Geometry optimization TS
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: -1997.54407607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2871 4.8070 -3.1552 5.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.1710 -250.8256 -293.6950 0.5050 -0.6888 4.4664

JOB |

Energies

Energy Value Units
SCF Done: -1997.54407607 Eh
Zero-point correction 0.739103 Eh
Thermal correction to Energy 0.783668 Eh
Thermal correction to Enthalpy 0.784613 Eh
Thermal correction to Gibbs Free Energy 0.662115 Eh
Sum of electronic and zero-point Energies -1996.804973 Eh
Sum of electronic and thermal Energies -1996.760408 Eh
Sum of electronic and thermal Enthalpies -1996.759464 Eh
Sum of electronic and thermal Free Energies -1996.881961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2871 4.8070 -3.1552 5.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.1710 -250.8256 -293.6950 0.5050 -0.6888 4.4664

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