GENERAL INFO

Title: 3-R2a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248798
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C25H33BCuIN2O2
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: -1465.17740799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4413 4.9980 0.7726 7.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1978 -199.0735 -204.8710 -18.9972 10.1078 4.3682

JOB |

Energies

Energy Value Units
SCF Done: -1465.17740799 Eh
Zero-point correction 0.539232 Eh
Thermal correction to Energy 0.573801 Eh
Thermal correction to Enthalpy 0.574746 Eh
Thermal correction to Gibbs Free Energy 0.467451 Eh
Sum of electronic and zero-point Energies -1464.638176 Eh
Sum of electronic and thermal Energies -1464.603607 Eh
Sum of electronic and thermal Enthalpies -1464.602662 Eh
Sum of electronic and thermal Free Energies -1464.709957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4413 4.9980 0.7726 7.4287

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1980 -199.0735 -204.8711 -18.9972 10.1077 4.3683

Report data Creative Commons License
This HTML file Creative Commons License