GENERAL INFO

Title: HCN-IF
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4766
Program: Gaussian 16 EM64L-G16RevC.01
Author: Iglesias-Reguant, Alex
Formula: CHFIN
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: -487.012118693 Eh
Zero-point correction 0.019093 Eh
Thermal correction to Energy 0.024980 Eh
Thermal correction to Enthalpy 0.025924 Eh
Thermal correction to Gibbs Free Energy -0.009464 Eh
Sum of electronic and zero-point Energies -487.913441 Eh
Sum of electronic and thermal Energies -487.907554 Eh
Sum of electronic and thermal Enthalpies -487.906610 Eh
Sum of electronic and thermal Free Energies -487.941999 Eh

alpha-alpha T2 = 0.3459373027e-01 E2 = -0.1204675257e+00
alpha-beta T2 = 0.1890588726e+00 E2 = -0.6794806884e+00
beta-beta T2 = 0.3459373027e-01 E2 = -0.1204675257e+00
ANorm 0.1586345696e+01
E2 -0.9204157398e+00
EUMP2 -0.48793253443308e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -8.1577 8.1577

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0802 -44.0802 -23.4588 0.0000 0.0000 0.0000

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