GENERAL INFO

Title: 000008683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -628.506197912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8801 0.8379 0.5507 3.0496

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4795 -84.9204 -80.3239 -6.7488 6.9646 1.9811

JOB |

Energies

Energy Value Units
SCF Done: -628.506158540 Eh
Zero-point correction 0.226888 Eh
Thermal correction to Energy 0.240583 Eh
Thermal correction to Enthalpy 0.241527 Eh
Thermal correction to Gibbs Free Energy 0.186283 Eh
Sum of electronic and zero-point Energies -628.279271 Eh
Sum of electronic and thermal Energies -628.265576 Eh
Sum of electronic and thermal Enthalpies -628.264632 Eh
Sum of electronic and thermal Free Energies -628.319875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7328 1.0788 -0.8171 3.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9108 -78.9497 -87.3301 4.1862 7.6762 0.7321

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