GENERAL INFO

Title: IM1_N-iso
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305485
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: -4251.74631742 Eh

Spin

S^2

S**2 before annihilation = 0.7722

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2643 4.9720 -5.8424 12.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.8130 -329.9707 -342.6210 -10.1612 12.3956 -15.1106

JOB |

Energies

Energy Value Units
SCF Done: -4251.74631742 Eh
Zero-point correction 1.100691 Eh
Thermal correction to Energy 1.159566 Eh
Thermal correction to Enthalpy 1.160510 Eh
Thermal correction to Gibbs Free Energy 1.008823 Eh
Sum of electronic and zero-point Energies -4250.645626 Eh
Sum of electronic and thermal Energies -4250.586751 Eh
Sum of electronic and thermal Enthalpies -4250.585807 Eh
Sum of electronic and thermal Free Energies -4250.737494 Eh

Spin

S^2

S**2 before annihilation = 0.7722

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2643 4.9719 -5.8424 12.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.8132 -329.9706 -342.6208 -10.1612 12.3957 -15.1105

Report data Creative Commons License
This HTML file Creative Commons License