GENERAL INFO

Title: 3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248862
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: -1222.09902060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2664 7.3295 3.7527 9.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9416 -144.7304 -152.9740 3.0789 3.7410 0.9140

JOB |

Energies

Energy Value Units
SCF Done: -1222.09902060 Eh
Zero-point correction 0.447681 Eh
Thermal correction to Energy 0.474417 Eh
Thermal correction to Enthalpy 0.475361 Eh
Thermal correction to Gibbs Free Energy 0.390315 Eh
Sum of electronic and zero-point Energies -1221.651340 Eh
Sum of electronic and thermal Energies -1221.624604 Eh
Sum of electronic and thermal Enthalpies -1221.623659 Eh
Sum of electronic and thermal Free Energies -1221.708706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2664 7.3295 3.7527 9.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9416 -144.7305 -152.9740 3.0789 3.7410 0.9140

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