GENERAL INFO

Title: COM3+R2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248789
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C26H33BCuF3N2O5S
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: -2415.30356085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2886 10.2396 2.2486 10.5625

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1164 -237.7798 -245.9187 21.7714 10.0454 -16.9728

JOB |

Energies

Energy Value Units
SCF Done: -2415.30356085 Eh
Zero-point correction 0.571991 Eh
Thermal correction to Energy 0.612449 Eh
Thermal correction to Enthalpy 0.613394 Eh
Thermal correction to Gibbs Free Energy 0.495199 Eh
Sum of electronic and zero-point Energies -2414.731570 Eh
Sum of electronic and thermal Energies -2414.691111 Eh
Sum of electronic and thermal Enthalpies -2414.690167 Eh
Sum of electronic and thermal Free Energies -2414.808361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2886 10.2396 2.2486 10.5625

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1165 -237.7797 -245.9187 21.7714 10.0454 -16.9727

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