GENERAL INFO

Title: RC_N
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304719
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: -4251.78927650 Eh

Spin

S^2

S**2 before annihilation = 0.7529

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.4646 -15.3561 -0.5115 25.5904

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.2234 -299.8226 -345.8309 -48.5657 -8.1311 -10.9998

JOB |

Energies

Energy Value Units
SCF Done: -4251.78927650 Eh
Zero-point correction 1.105869 Eh
Thermal correction to Energy 1.163672 Eh
Thermal correction to Enthalpy 1.164616 Eh
Thermal correction to Gibbs Free Energy 1.017386 Eh
Sum of electronic and zero-point Energies -4250.683408 Eh
Sum of electronic and thermal Energies -4250.625604 Eh
Sum of electronic and thermal Enthalpies -4250.624660 Eh
Sum of electronic and thermal Free Energies -4250.771891 Eh

Spin

S^2

S**2 before annihilation = 0.7529

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.4646 -15.3561 -0.5115 25.5904

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.2234 -299.8226 -345.8309 -48.5658 -8.1311 -10.9998

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