GENERAL INFO

Title: TS4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194398
Program: Gaussian 09 ES64L-G09RevE.01
Author: Garcia Melchor, Max
Formula: C38H41BCoN5
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: -1916.68733140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5400 -0.5475 1.5287 3.0147

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.8729 -240.8347 -265.5985 3.3722 -6.7445 -9.5230

JOB |

Energies

Energy Value Units
SCF Done: -1916.68733140 Eh
Zero-point correction 0.708975 Eh
Thermal correction to Energy 0.750921 Eh
Thermal correction to Enthalpy 0.751865 Eh
Thermal correction to Gibbs Free Energy 0.633890 Eh
Sum of electronic and zero-point Energies -1915.978357 Eh
Sum of electronic and thermal Energies -1915.936411 Eh
Sum of electronic and thermal Enthalpies -1915.935466 Eh
Sum of electronic and thermal Free Energies -1916.053441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5400 -0.5475 1.5287 3.0147

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.8728 -240.8346 -265.5985 3.3722 -6.7446 -9.5230

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