GENERAL INFO

Title: HCN-HNC
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4762
Program: Gaussian 16 EM64L-G16RevC.01
Author: Iglesias-Reguant, Alex
Formula: C2H2N2
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: -185.809177444 Eh
Zero-point correction 0.034469 Eh
Thermal correction to Energy 0.040311 Eh
Thermal correction to Enthalpy 0.041256 Eh
Thermal correction to Gibbs Free Energy 0.008060 Eh
Sum of electronic and zero-point Energies -186.537438 Eh
Sum of electronic and thermal Energies -186.531596 Eh
Sum of electronic and thermal Enthalpies -186.530652 Eh
Sum of electronic and thermal Free Energies -186.563847 Eh

alpha-alpha T2 = 0.3050720833e-01 E2 = -0.9014134041e-01
alpha-beta T2 = 0.1781134141e+00 E2 = -0.5824473200e+00
beta-beta T2 = 0.3050720833e-01 E2 = -0.9014134041e-01
ANorm 0.1574247649e+01
E2 -0.7627300009e+00
EUMP2 -0.18657190744485e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -7.3691 7.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.1378 -24.1378 -17.8536 0.0000 0.0000 0.0000

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