Title: | HCN-HCN |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4765 |
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 |
Charge / Multiplicity: | 0 1 |
Full point group | C*V | NOp | 4 |
Energy | Value | Units |
---|---|---|
SCF Done: | -185.821946199 | Eh |
Zero-point correction | 0.033992 | Eh |
Thermal correction to Energy | 0.040024 | Eh |
Thermal correction to Enthalpy | 0.040968 | Eh |
Thermal correction to Gibbs Free Energy | 0.006879 | Eh |
Sum of electronic and zero-point Energies | -186.561420 | Eh |
Sum of electronic and thermal Energies | -186.555388 | Eh |
Sum of electronic and thermal Enthalpies | -186.554444 | Eh |
Sum of electronic and thermal Free Energies | -186.588533 | Eh |
alpha-alpha | T2 = | 0.3199150796e-01 | E2 = | -0.9166414988e-01 |
alpha-beta | T2 = | 0.1846844909e+00 | E2 = | -0.5901376995e+00 |
beta-beta | T2 = | 0.3199150796e-01 | E2 = | -0.9166414988e-01 |
ANorm | 0.1580295863e+01 | |||
E2 | -0.7734659992e+00 | |||
EUMP2 | -0.18659541219849e+03 |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | -7.4616 | 7.4616 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-23.9621 | -23.9621 | -18.7563 | 0.0000 | 0.0000 | 0.0000 |