GENERAL INFO

Title: 000126001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 3
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: -515.488083311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5191 -1.5146 -0.4415 2.1901

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9106 -73.3893 -74.1254 4.2978 4.8353 -0.2254

JOB |

Energies

Energy Value Units
SCF Done: -515.488106164 Eh
Zero-point correction 0.230714 Eh
Thermal correction to Energy 0.243775 Eh
Thermal correction to Enthalpy 0.244719 Eh
Thermal correction to Gibbs Free Energy 0.190178 Eh
Sum of electronic and zero-point Energies -515.257392 Eh
Sum of electronic and thermal Energies -515.244331 Eh
Sum of electronic and thermal Enthalpies -515.243387 Eh
Sum of electronic and thermal Free Energies -515.297928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4980 -1.5975 0.0260 2.1901

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9277 -73.4374 -73.8547 5.9878 3.5678 -0.2574

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