GENERAL INFO

Title: 000156598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95487
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: -628.471767423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3461 3.6810 -0.4851 3.9493

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8366 -77.5536 -93.4755 0.9117 0.6477 -0.9777

JOB |

Energies

Energy Value Units
SCF Done: -628.471784495 Eh
Zero-point correction 0.226484 Eh
Thermal correction to Energy 0.238871 Eh
Thermal correction to Enthalpy 0.239815 Eh
Thermal correction to Gibbs Free Energy 0.187293 Eh
Sum of electronic and zero-point Energies -628.245301 Eh
Sum of electronic and thermal Energies -628.232914 Eh
Sum of electronic and thermal Enthalpies -628.231970 Eh
Sum of electronic and thermal Free Energies -628.284491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3759 3.6958 0.2126 3.9494

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6566 -77.5591 -93.5021 -0.5465 0.9919 -0.3739

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