GENERAL INFO

Title: TS-BH_act
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194395
Program: Gaussian 09 EM64L-G09RevA.02
Author: Garcia Melchor, Max
Formula: C38H39BCoN5
Calculation type: Geometry optimization TS
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: -1915.47292821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.3868 0.0442 5.3869

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.6586 -234.3901 -271.9610 0.0001 -0.0000 -3.8724

JOB |

Energies

Energy Value Units
SCF Done: -1915.47292821 Eh
Zero-point correction 0.692989 Eh
Thermal correction to Energy 0.733200 Eh
Thermal correction to Enthalpy 0.734144 Eh
Thermal correction to Gibbs Free Energy 0.620976 Eh
Sum of electronic and zero-point Energies -1914.779939 Eh
Sum of electronic and thermal Energies -1914.739728 Eh
Sum of electronic and thermal Enthalpies -1914.738784 Eh
Sum of electronic and thermal Free Energies -1914.851952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.3868 0.0443 5.3869

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.6586 -234.3901 -271.9610 0.0001 -0.0000 -3.8724

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