GENERAL INFO

Title: I6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194409
Program: Gaussian 09 ES64L-G09RevE.01
Author: Garcia Melchor, Max
Formula: C38H41BCoN5
Calculation type: Geometry optimization Minimum
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: -1916.70256490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 4.9925 0.6181 5.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.9233 -233.9801 -280.5682 0.0003 -0.0003 -1.4373

JOB |

Energies

Energy Value Units
SCF Done: -1916.70256490 Eh
Zero-point correction 0.712062 Eh
Thermal correction to Energy 0.753742 Eh
Thermal correction to Enthalpy 0.754686 Eh
Thermal correction to Gibbs Free Energy 0.637730 Eh
Sum of electronic and zero-point Energies -1915.990503 Eh
Sum of electronic and thermal Energies -1915.948823 Eh
Sum of electronic and thermal Enthalpies -1915.947879 Eh
Sum of electronic and thermal Free Energies -1916.064835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 4.9925 0.6181 5.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.9234 -233.9801 -280.5682 0.0003 -0.0003 -1.4373

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