GENERAL INFO

Title: RC_O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304728
Program: Gaussian 16 ES64L-G16RevA.03
Author: Yohei, Kametani
Formula: C47H67CuN6O6
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: -4251.78291205 Eh

Spin

S^2

S**2 before annihilation = 0.7526

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.1123 -3.9206 -3.2103 21.7119

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.2212 -324.6110 -347.5459 -26.3374 -16.9384 -12.0890

JOB |

Energies

Energy Value Units
SCF Done: -4251.78291205 Eh
Zero-point correction 1.104937 Eh
Thermal correction to Energy 1.163077 Eh
Thermal correction to Enthalpy 1.164022 Eh
Thermal correction to Gibbs Free Energy 1.014661 Eh
Sum of electronic and zero-point Energies -4250.677975 Eh
Sum of electronic and thermal Energies -4250.619835 Eh
Sum of electronic and thermal Enthalpies -4250.618891 Eh
Sum of electronic and thermal Free Energies -4250.768251 Eh

Spin

S^2

S**2 before annihilation = 0.7526

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.9006 -2.8934 -3.1744 23.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.2212 -324.6110 -347.5460 -26.3374 -16.9384 -12.0890

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