GENERAL INFO

Title: 5-R2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248796
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C26H33BCuIN2O3
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: -1578.51897691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9270 1.8652 4.0290 10.8746

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.1633 -210.0981 -215.8054 -6.2263 16.3237 10.2358

JOB |

Energies

Energy Value Units
SCF Done: -1578.51897691 Eh
Zero-point correction 0.549612 Eh
Thermal correction to Energy 0.584471 Eh
Thermal correction to Enthalpy 0.585415 Eh
Thermal correction to Gibbs Free Energy 0.481104 Eh
Sum of electronic and zero-point Energies -1577.969365 Eh
Sum of electronic and thermal Energies -1577.934506 Eh
Sum of electronic and thermal Enthalpies -1577.933562 Eh
Sum of electronic and thermal Free Energies -1578.037873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9270 1.8652 4.0290 10.8746

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.1631 -210.0979 -215.8053 -6.2263 16.3237 10.2358

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