GENERAL INFO

Title: /Water/ch3-EG_LG_water ch3br_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33471
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3Br
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: 0 1

Full point group
Full point group C3V NOp 6

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: -53.0982192923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0000 -2.6636 2.6636

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.1927 -23.1928 -18.4168 -0.0000 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -53.0982142791 Eh
Zero-point correction 0.037109 Eh
Thermal correction to Energy 0.040220 Eh
Thermal correction to Enthalpy 0.041165 Eh
Thermal correction to Gibbs Free Energy 0.013212 Eh
Sum of electronic and zero-point Energies -53.061105 Eh
Sum of electronic and thermal Energies -53.057994 Eh
Sum of electronic and thermal Enthalpies -53.057050 Eh
Sum of electronic and thermal Free Energies -53.085002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -2.6636 2.6636

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.1927 -23.1927 -18.4168 -0.0000 0.0000 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License