GENERAL INFO

Title: HCN-BrF
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4764
Program: Gaussian 16 EM64L-G16RevC.01
Author: Iglesias-Reguant, Alex
Formula: CHBrFN
Calculation type: Single point Minimum
Method(s): RMP2-Full
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -607.825112209 Eh
Zero-point correction 0.019210 Eh
Thermal correction to Energy 0.025075 Eh
Thermal correction to Enthalpy 0.026020 Eh
Thermal correction to Gibbs Free Energy -0.008792 Eh
Sum of electronic and zero-point Energies -608.758070 Eh
Sum of electronic and thermal Energies -608.752204 Eh
Sum of electronic and thermal Enthalpies -608.751260 Eh
Sum of electronic and thermal Free Energies -608.786072 Eh

alpha-alpha T2 = 0.3385328104e-01 E2 = -0.1240366742e+00
alpha-beta T2 = 0.1869851099e+00 E2 = -0.7040944395e+00
beta-beta T2 = 0.3385328104e-01 E2 = -0.1240366742e+00
ANorm 0.1584103325e+01
E2 -0.9521677878e+00
EUMP2 -0.60877727999714e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -7.1720 7.1720

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7429 -34.7429 -16.3637 0.0000 0.0000 0.0000

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