GENERAL INFO

Title: /M06-2X_6-31+Gd_optimisation_frequencies/no_guest Ax-i-M-trs-M-trs_M06-2X_6-31plGd_chloroformSMD_optimisation_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275783
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C66H72N8
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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 SMD-Coulomb.
Solvent Chloroform
Eps= 4.711300
Eps(inf)= 2.090627

JOB |

Energies

Energy Value Units
SCF Done: -2995.26790297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0358 0.0527 0.0652 0.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-363.0121 -462.6779 -458.5805 17.9452 25.3142 3.8572

JOB |

Energies

Energy Value Units
SCF Done: -2995.26790297 Eh
Zero-point correction 1.264968 Eh
Thermal correction to Energy 1.327960 Eh
Thermal correction to Enthalpy 1.328904 Eh
Thermal correction to Gibbs Free Energy 1.162357 Eh
Sum of electronic and zero-point Energies -2994.002935 Eh
Sum of electronic and thermal Energies -2993.939943 Eh
Sum of electronic and thermal Enthalpies -2993.938999 Eh
Sum of electronic and thermal Free Energies -2994.105546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0358 0.0527 0.0652 0.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-363.0121 -462.6779 -458.5805 17.9452 25.3142 3.8572

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