GENERAL INFO

Title: 000270291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -629.697283752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7845 3.3119 -0.4969 5.0535

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2000 -81.8557 -93.2086 -0.1743 -1.2055 -0.9471

JOB |

Energies

Energy Value Units
SCF Done: -629.697236096 Eh
Zero-point correction 0.252111 Eh
Thermal correction to Energy 0.264549 Eh
Thermal correction to Enthalpy 0.265494 Eh
Thermal correction to Gibbs Free Energy 0.212204 Eh
Sum of electronic and zero-point Energies -629.445125 Eh
Sum of electronic and thermal Energies -629.432687 Eh
Sum of electronic and thermal Enthalpies -629.431743 Eh
Sum of electronic and thermal Free Energies -629.485032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7822 3.3423 0.2506 5.0536

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5509 -82.0416 -93.2728 0.8238 -1.2646 0.1167

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