GENERAL INFO

Title: /Water/adducts_water/add_ch3och2ch3 ch3och2ch3-br_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32633
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H8BrO
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

Full point group
Full point group C1 NOp 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: -207.753322817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1036 -1.6632 0.0000 12.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5617 -49.4764 -48.0171 -7.6248 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -207.753322817 Eh
Zero-point correction 0.108324 Eh
Thermal correction to Energy 0.116404 Eh
Thermal correction to Enthalpy 0.117348 Eh
Thermal correction to Gibbs Free Energy 0.072025 Eh
Sum of electronic and zero-point Energies -207.644999 Eh
Sum of electronic and thermal Energies -207.636919 Eh
Sum of electronic and thermal Enthalpies -207.635974 Eh
Sum of electronic and thermal Free Energies -207.681298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1036 -1.6632 0.0000 12.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5617 -49.4764 -48.0171 -7.6248 0.0000 0.0000

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