GENERAL INFO

Title: 000206687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123912
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: -629.638611586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6845 2.8087 0.0339 2.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0940 -91.8512 -85.2336 0.1581 -3.6898 -2.8661

JOB |

Energies

Energy Value Units
SCF Done: -629.638636242 Eh
Zero-point correction 0.247786 Eh
Thermal correction to Energy 0.262078 Eh
Thermal correction to Enthalpy 0.263022 Eh
Thermal correction to Gibbs Free Energy 0.204314 Eh
Sum of electronic and zero-point Energies -629.390850 Eh
Sum of electronic and thermal Energies -629.376558 Eh
Sum of electronic and thermal Enthalpies -629.375614 Eh
Sum of electronic and thermal Free Energies -629.434322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4486 -2.5111 -1.3603 2.8909

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8035 -92.7711 -85.0626 -2.0399 2.3753 -1.2580

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