GENERAL INFO

Title: 4A_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248850
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C40H53BCuN2O4
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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -2188.04379115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4212 -15.5362 1.4845 17.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-329.9306 -346.1560 -301.5306 7.4711 -1.3798 3.1888

JOB |

Energies

Energy Value Units
SCF Done: -2188.04379115 Eh
Zero-point correction 0.853344 Eh
Thermal correction to Energy 0.905175 Eh
Thermal correction to Enthalpy 0.906119 Eh
Thermal correction to Gibbs Free Energy 0.766585 Eh
Sum of electronic and zero-point Energies -2187.190448 Eh
Sum of electronic and thermal Energies -2187.138617 Eh
Sum of electronic and thermal Enthalpies -2187.137672 Eh
Sum of electronic and thermal Free Energies -2187.277206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4212 -15.5362 1.4845 17.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-329.9308 -346.1562 -301.5306 7.4711 -1.3797 3.1888

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