GENERAL INFO

Title: TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194399
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: -1916.67830272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 6.0156 0.6954 6.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.9087 -234.0094 -277.6767 -0.0000 0.0001 -1.3891

JOB |

Energies

Energy Value Units
SCF Done: -1916.67830272 Eh
Zero-point correction 0.710114 Eh
Thermal correction to Energy 0.751038 Eh
Thermal correction to Enthalpy 0.751982 Eh
Thermal correction to Gibbs Free Energy 0.639125 Eh
Sum of electronic and zero-point Energies -1915.968189 Eh
Sum of electronic and thermal Energies -1915.927265 Eh
Sum of electronic and thermal Enthalpies -1915.926321 Eh
Sum of electronic and thermal Free Energies -1916.039178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 6.0156 0.6954 6.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.9086 -234.0092 -277.6767 0.0001 0.0001 -1.3891

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