GENERAL INFO

Title: 3_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248856
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C19H28BCuN2O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1222.08888454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3912 3.4584 0.7111 10.0330

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6305 -154.9119 -147.7722 9.2605 0.7446 0.8009

JOB |

Energies

Energy Value Units
SCF Done: -1222.08888454 Eh
Zero-point correction 0.447435 Eh
Thermal correction to Energy 0.474343 Eh
Thermal correction to Enthalpy 0.475287 Eh
Thermal correction to Gibbs Free Energy 0.388166 Eh
Sum of electronic and zero-point Energies -1221.641449 Eh
Sum of electronic and thermal Energies -1221.614542 Eh
Sum of electronic and thermal Enthalpies -1221.613598 Eh
Sum of electronic and thermal Free Energies -1221.700719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3912 3.4584 0.7111 10.0330

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6304 -154.9119 -147.7722 9.2605 0.7446 0.8009

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