GENERAL INFO

Title: FC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304717
Program: Gaussian 16 ES64L-G16RevA.03
Author: Yohei, Kametani
Formula: C33H46CuN5O4
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

JOB |

Energies

Energy Value Units
SCF Done: -3500.41592507 Eh

Spin

S^2

S**2 before annihilation = 0.7525

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.7299 -4.2237 -0.0731 20.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1769 -230.0028 -235.3509 -1.6942 -0.9774 -4.8973

JOB |

Energies

Energy Value Units
SCF Done: -3500.41592507 Eh
Zero-point correction 0.772957 Eh
Thermal correction to Energy 0.811851 Eh
Thermal correction to Enthalpy 0.812795 Eh
Thermal correction to Gibbs Free Energy 0.703711 Eh
Sum of electronic and zero-point Energies -3499.642968 Eh
Sum of electronic and thermal Energies -3499.604074 Eh
Sum of electronic and thermal Enthalpies -3499.603130 Eh
Sum of electronic and thermal Free Energies -3499.712214 Eh

Spin

S^2

S**2 before annihilation = 0.7525

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.7299 -4.2237 -0.0731 20.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1769 -230.0028 -235.3510 -1.6942 -0.9774 -4.8974

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