GENERAL INFO

Title: 4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248854
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C20H28BCuN2O3
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: -1335.43048978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3205 -7.3925 -7.0567 10.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9269 -154.0556 -176.1698 -8.7195 -0.3017 -7.3939

JOB |

Energies

Energy Value Units
SCF Done: -1335.43048978 Eh
Zero-point correction 0.457705 Eh
Thermal correction to Energy 0.486257 Eh
Thermal correction to Enthalpy 0.487201 Eh
Thermal correction to Gibbs Free Energy 0.397907 Eh
Sum of electronic and zero-point Energies -1334.972785 Eh
Sum of electronic and thermal Energies -1334.944233 Eh
Sum of electronic and thermal Enthalpies -1334.943289 Eh
Sum of electronic and thermal Free Energies -1335.032583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3205 -7.3925 -7.0567 10.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9269 -154.0556 -176.1699 -8.7195 -0.3017 -7.3939

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