GENERAL INFO

Title: pyridine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194405
Program: Gaussian 09 EM64L-G09RevA.02
Author: Garcia Melchor, Max
Formula: C5H5N
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -248.202446809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1447 -1.3546 0.0000 2.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0353 -30.6687 -37.2203 3.5415 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -248.202446809 Eh
Zero-point correction 0.089916 Eh
Thermal correction to Energy 0.094167 Eh
Thermal correction to Enthalpy 0.095111 Eh
Thermal correction to Gibbs Free Energy 0.062528 Eh
Sum of electronic and zero-point Energies -248.112531 Eh
Sum of electronic and thermal Energies -248.108280 Eh
Sum of electronic and thermal Enthalpies -248.107336 Eh
Sum of electronic and thermal Free Energies -248.139919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1447 -1.3546 0.0000 2.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0353 -30.6687 -37.2203 3.5415 0.0000 0.0000

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