GENERAL INFO

Title: pyridine
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4761
Program: Gaussian 16 EM64L-G16RevC.01
Author: Iglesias-Reguant, Alex
Formula: C5H5N
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -246.721568857 Eh
Zero-point correction 0.088578 Eh
Thermal correction to Energy 0.092933 Eh
Thermal correction to Enthalpy 0.093877 Eh
Thermal correction to Gibbs Free Energy 0.061114 Eh
Sum of electronic and zero-point Energies -247.492935 Eh
Sum of electronic and thermal Energies -247.488580 Eh
Sum of electronic and thermal Enthalpies -247.487636 Eh
Sum of electronic and thermal Free Energies -247.520399 Eh

alpha-alpha T2 = 0.4497726006e-01 E2 = -0.1147949930e+00
alpha-beta T2 = 0.2307702974e+00 E2 = -0.6303541130e+00
beta-beta T2 = 0.4497726006e-01 E2 = -0.1147949930e+00
ANorm 0.1625253714e+01
E2 -0.8599440990e+00
EUMP2 -0.24758151295648e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.3501 0.0000 2.3501

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2751 -36.6716 -39.3793 -0.0000 0.0008 0.0000

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