GENERAL INFO

Title: 3A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248858
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C37H48BCuN2O2
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: -1920.21211319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0904 -7.0178 0.4723 8.1366

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.2200 -254.4924 -258.1868 -3.0565 4.6517 2.1788

JOB |

Energies

Energy Value Units
SCF Done: -1920.21211319 Eh
Zero-point correction 0.775918 Eh
Thermal correction to Energy 0.821651 Eh
Thermal correction to Enthalpy 0.822595 Eh
Thermal correction to Gibbs Free Energy 0.694297 Eh
Sum of electronic and zero-point Energies -1919.436195 Eh
Sum of electronic and thermal Energies -1919.390462 Eh
Sum of electronic and thermal Enthalpies -1919.389518 Eh
Sum of electronic and thermal Free Energies -1919.517816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0904 -7.0178 0.4722 8.1366

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.2202 -254.4924 -258.1867 -3.0567 4.6516 2.1788

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