GENERAL INFO

Title: BH_act-product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194394
Program: Gaussian 09 EM64L-G09RevA.02
Author: Garcia Melchor, Max
Formula: C38H39BCoN5
Calculation type: Geometry optimization Minimum
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: -1915.47989405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 4.6036 -1.2499 4.7702

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.4758 -241.1105 -268.6947 -0.0002 0.0001 -5.6431

JOB |

Energies

Energy Value Units
SCF Done: -1915.47989404 Eh
Zero-point correction 0.693147 Eh
Thermal correction to Energy 0.733944 Eh
Thermal correction to Enthalpy 0.734888 Eh
Thermal correction to Gibbs Free Energy 0.620553 Eh
Sum of electronic and zero-point Energies -1914.786747 Eh
Sum of electronic and thermal Energies -1914.745950 Eh
Sum of electronic and thermal Enthalpies -1914.745006 Eh
Sum of electronic and thermal Free Energies -1914.859341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 4.6036 -1.2499 4.7702

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.4758 -241.1105 -268.6947 -0.0002 0.0001 -5.6431

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