GENERAL INFO

Title: HCN-HCl
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4763
Program: Gaussian 16 EM64L-G16RevC.01
Author: Iglesias-Reguant, Alex
Formula: CH2ClN
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: -553.018929215 Eh
Zero-point correction 0.025553 Eh
Thermal correction to Energy 0.030729 Eh
Thermal correction to Enthalpy 0.031673 Eh
Thermal correction to Gibbs Free Energy -0.000850 Eh
Sum of electronic and zero-point Energies -553.628567 Eh
Sum of electronic and thermal Energies -553.623390 Eh
Sum of electronic and thermal Enthalpies -553.622446 Eh
Sum of electronic and thermal Free Energies -553.654969 Eh

alpha-alpha T2 = 0.2600848817e-01 E2 = -0.7663333712e-01
alpha-beta T2 = 0.1492393813e+00 E2 = -0.4819236694e+00
beta-beta T2 = 0.2600848817e-01 E2 = -0.7663333712e-01
ANorm 0.1550004102e+01
E2 -0.6351903437e+00
EUMP2 -0.55365411955838e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -5.6159 5.6159

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.0728 -26.0728 -9.5437 0.0000 0.0000 0.0000

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