GENERAL INFO

Title: /Water/adducts_water/add_ch3nhcho ch3nhcho-br_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32539
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5BrNO
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -222.639430161

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8557 2.4610 8.3784 9.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8207 -56.4696 -85.8228 -9.8141 -23.8835 -24.5162

JOB |

Energies

Energy Value Units
SCF Done: -222.639430161
Zero-point correction 0.074873 Eh
Thermal correction to Energy 0.081903 Eh
Thermal correction to Enthalpy 0.082847 Eh
Thermal correction to Gibbs Free Energy 0.040598 Eh
Sum of electronic and zero-point Energies -222.564557 Eh
Sum of electronic and thermal Energies -222.557527 Eh
Sum of electronic and thermal Enthalpies -222.556583 Eh
Sum of electronic and thermal Free Energies -222.598832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8557 2.4610 8.3784 9.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8207 -56.4696 -85.8228 -9.8141 -23.8835 -24.5162

Report data Creative Commons License
This HTML file Creative Commons License