GENERAL INFO

Title: /System_B_without_the_silyl_group Bi
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103178
Program: Gaussian 16 AM64L-G16RevA.03
Author: Apaloo-Messan, Edmond
Formula: C13H22BIO2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
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 UFF
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -695.506817022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1978 3.8102 -0.0050 4.3987

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2786 -117.1831 -118.9872 2.8285 -1.3364 1.3064

JOB |

Energies

Energy Value Units
SCF Done: -695.506817022 Eh
Zero-point correction 0.339121 Eh
Thermal correction to Energy 0.357272 Eh
Thermal correction to Enthalpy 0.358216 Eh
Thermal correction to Gibbs Free Energy 0.291770 Eh
Sum of electronic and zero-point Energies -695.167696 Eh
Sum of electronic and thermal Energies -695.149545 Eh
Sum of electronic and thermal Enthalpies -695.148601 Eh
Sum of electronic and thermal Free Energies -695.215047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1978 3.8103 -0.0050 4.3987

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2786 -117.1830 -118.9871 2.8285 -1.3364 1.3063

Report data Creative Commons License
This HTML file Creative Commons License