GENERAL INFO

Title: i4BAr4F_ccpVTZ
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/61761
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C78H70BCuF24N3O3P
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -6361.49591734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4229 14.7612 33.8416 37.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
-437.6948 -940.2398 -575.1305 -109.6911 -437.3033 -330.1188

JOB |

Energies

Energy Value Units
SCF Done: -6361.49591734 Eh
Zero-point correction 1.379222 Eh
Thermal correction to Energy 1.485396 Eh
Thermal correction to Enthalpy 1.486340 Eh
Thermal correction to Gibbs Free Energy 1.218288 Eh
Sum of electronic and zero-point Energies -6360.116695 Eh
Sum of electronic and thermal Energies -6360.010521 Eh
Sum of electronic and thermal Enthalpies -6360.009577 Eh
Sum of electronic and thermal Free Energies -6360.277630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4229 14.7612 33.8415 37.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
-437.6950 -940.2399 -575.1306 -109.6913 -437.3032 -330.1187

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