GENERAL INFO

Title: 5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248845
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: -1335.45218513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2779 4.5353 -0.1266 12.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2006 -170.5482 -156.2968 2.6605 -2.1395 0.1448

JOB |

Energies

Energy Value Units
SCF Done: -1335.45218513 Eh
Zero-point correction 0.458354 Eh
Thermal correction to Energy 0.486949 Eh
Thermal correction to Enthalpy 0.487893 Eh
Thermal correction to Gibbs Free Energy 0.397193 Eh
Sum of electronic and zero-point Energies -1334.993831 Eh
Sum of electronic and thermal Energies -1334.965236 Eh
Sum of electronic and thermal Enthalpies -1334.964292 Eh
Sum of electronic and thermal Free Energies -1335.749138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2779 4.5353 -0.1267 12.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2006 -170.5482 -156.2968 2.6605 -2.1395 0.1449

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