GENERAL INFO

Title: 2A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248860
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C37H48BCuN2O2
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: -1920.17485634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1955 -2.5285 2.6820 3.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.6984 -249.3551 -258.1414 3.1306 3.9131 -2.2739

JOB |

Energies

Energy Value Units
SCF Done: -1920.17485634 Eh
Zero-point correction 0.773913 Eh
Thermal correction to Energy 0.820535 Eh
Thermal correction to Enthalpy 0.821479 Eh
Thermal correction to Gibbs Free Energy 0.691011 Eh
Sum of electronic and zero-point Energies -1919.400943 Eh
Sum of electronic and thermal Energies -1919.354321 Eh
Sum of electronic and thermal Enthalpies -1919.353377 Eh
Sum of electronic and thermal Free Energies -1919.483845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1956 -2.5285 2.6820 3.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.6983 -249.3549 -258.1414 3.1306 3.9132 -2.2738

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