GENERAL INFO

Title: /MECP P1_S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494945
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio: Sampedro, Diego: Sanosa, Nil
Formula: C30H33BO2
Calculation type: Geometry optimization Minimum
Method(s): wB97xD - 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: C-PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1337.10621515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2182 -0.2520 -0.3735 3.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3612 -190.3987 -187.5739 5.3063 -0.0482 -6.2979

JOB |

Energies

Energy Value Units
SCF Done: -1337.10621515 Eh
Zero-point correction 0.564509 Eh
Thermal correction to Energy 0.593660 Eh
Thermal correction to Enthalpy 0.594604 Eh
Thermal correction to Gibbs Free Energy 0.503192 Eh
Sum of electronic and zero-point Energies -1336.541707 Eh
Sum of electronic and thermal Energies -1336.512555 Eh
Sum of electronic and thermal Enthalpies -1336.511611 Eh
Sum of electronic and thermal Free Energies -1336.603023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2182 -0.2520 -0.3735 3.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3613 -190.3987 -187.5739 5.3064 -0.0482 -6.2979

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