GENERAL INFO

Title: TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194400
Program: Gaussian 09 ES64L-G09RevE.01
Author: Garcia Melchor, Max
Formula: C38H45B2CoN6
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: -1998.71424446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1231 1.3348 -6.3659 6.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.5506 -255.5126 -295.0442 1.2823 -1.5622 -5.6509

JOB |

Energies

Energy Value Units
SCF Done: -1998.71424446 Eh
Zero-point correction 0.761564 Eh
Thermal correction to Energy 0.806573 Eh
Thermal correction to Enthalpy 0.807517 Eh
Thermal correction to Gibbs Free Energy 0.685004 Eh
Sum of electronic and zero-point Energies -1997.952681 Eh
Sum of electronic and thermal Energies -1997.907672 Eh
Sum of electronic and thermal Enthalpies -1997.906728 Eh
Sum of electronic and thermal Free Energies -1998.029241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1231 1.3348 -6.3659 6.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.5506 -255.5126 -295.0442 1.2823 -1.5622 -5.6509

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