GENERAL INFO

Title: (R)-I6
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3656
Program: Gaussian 16 ES64L-G16RevA.03
Author: Arenas Baeza, Carmen María
Formula: C68H71B2CuO5P2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -3268.52675610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3770 -10.0883 2.2632 13.3067

Quadrupole moment

XX YY ZZ XY XZ YZ
-415.6879 -436.6150 -435.6502 -15.3288 -0.7014 -4.0341

JOB |

Energies

Energy Value Units
SCF Done: -3268.52675610 Eh
Zero-point correction 1.244849 Eh
Thermal correction to Energy 1.316809 Eh
Thermal correction to Enthalpy 1.317753 Eh
Thermal correction to Gibbs Free Energy 1.136403 Eh
Sum of electronic and zero-point Energies -3267.281907 Eh
Sum of electronic and thermal Energies -3267.209947 Eh
Sum of electronic and thermal Enthalpies -3267.209003 Eh
Sum of electronic and thermal Free Energies -3267.390353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3770 -10.0883 2.2632 13.3068

Quadrupole moment

XX YY ZZ XY XZ YZ
-415.6879 -436.6150 -435.6503 -15.3288 -0.7014 -4.0341

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