GENERAL INFO

Title: 1A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248861
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C25H33CuN2O
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: -1353.64779350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1417 -8.1227 1.2442 8.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7680 -188.9212 -174.0022 5.6696 -0.8547 4.1280

JOB |

Energies

Energy Value Units
SCF Done: -1353.64779350 Eh
Zero-point correction 0.525443 Eh
Thermal correction to Energy 0.558366 Eh
Thermal correction to Enthalpy 0.559310 Eh
Thermal correction to Gibbs Free Energy 0.456665 Eh
Sum of electronic and zero-point Energies -1353.122351 Eh
Sum of electronic and thermal Energies -1353.089428 Eh
Sum of electronic and thermal Enthalpies -1353.088484 Eh
Sum of electronic and thermal Free Energies -1353.191129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1417 -8.1227 1.2442 8.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7680 -188.9212 -174.0022 5.6696 -0.8548 4.1280

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