GENERAL INFO

Title: /GeomOpt_PBEPBE_GD3MBJ pyridine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312050
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C5H5N
Calculation type: Geometry optimization Minimum
Method(s): RHF RPBEPBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -246.632988832 Eh

Energy Value Units
HF -246.6329888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6081 -1.5496 0.3006 2.2533

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.5921 -25.8175 -29.7384 -9.7726 3.3455 1.1451

JOB |

Energies

Energy Value Units
SCF Done: -247.899548544 Eh

Energy Value Units
HF -247.8995485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4608 -1.4059 0.2734 2.0457

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7794 -26.1494 -30.0705 -8.5531 2.7848 0.7507

JOB |

Energies

Energy Value Units
SCF Done: -247.899548544 Eh

Energy Value Units
HF -247.8995485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4608 -1.4059 0.2734 2.0457

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7794 -26.1493 -30.0705 -8.5532 2.7848 0.7507

JOB |

Energies

Energy Value Units
SCF Done: -247.997901990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4379 -1.3579 0.2560 1.9942

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.5034 -26.9300 -30.7472 -8.8325 2.8895 0.9120

JOB |

Energies

Energy Value Units
SCF Done: -247.997901990 Eh
Zero-point correction 0.086168 Eh
Thermal correction to Energy 0.090586 Eh
Thermal correction to Enthalpy 0.091530 Eh
Thermal correction to Gibbs Free Energy 0.058677 Eh
Sum of electronic and zero-point Energies -247.911734 Eh
Sum of electronic and thermal Energies -247.907316 Eh
Sum of electronic and thermal Enthalpies -247.906372 Eh
Sum of electronic and thermal Free Energies -247.939225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4379 -1.3579 0.2560 1.9942

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.5034 -26.9300 -30.7472 -8.8325 2.8895 0.9120

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