GENERAL INFO

Title: 5’A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248848
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: -2188.09064040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3285 -2.1488 -0.2135 6.6867

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.3318 -309.2902 -321.2247 -17.6625 -14.1685 -12.1233

JOB |

Energies

Energy Value Units
SCF Done: -2188.09064040 Eh
Zero-point correction 0.853754 Eh
Thermal correction to Energy 0.905742 Eh
Thermal correction to Enthalpy 0.906686 Eh
Thermal correction to Gibbs Free Energy 0.766182 Eh
Sum of electronic and zero-point Energies -2187.236886 Eh
Sum of electronic and thermal Energies -2187.184898 Eh
Sum of electronic and thermal Enthalpies -2187.183954 Eh
Sum of electronic and thermal Free Energies -2187.324459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3285 -2.1488 -0.2135 6.6867

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.3316 -309.2900 -321.2247 -17.6622 -14.1684 -12.1232

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