GENERAL INFO

Title: 2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248865
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C11H20BCuN2O2
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -912.350058418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3190 0.0003 -0.0006 7.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9623 -97.4229 -115.4043 0.0004 -0.0003 -3.7869

JOB |

Energies

Energy Value Units
SCF Done: -912.350058418 Eh
Zero-point correction 0.310617 Eh
Thermal correction to Energy 0.330441 Eh
Thermal correction to Enthalpy 0.331385 Eh
Thermal correction to Gibbs Free Energy 0.259889 Eh
Sum of electronic and zero-point Energies -912.039441 Eh
Sum of electronic and thermal Energies -912.019618 Eh
Sum of electronic and thermal Enthalpies -912.018673 Eh
Sum of electronic and thermal Free Energies -912.090169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3190 0.0003 -0.0006 7.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9623 -97.4229 -115.4043 0.0004 -0.0003 -3.7869

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