GENERAL INFO

Title: 000012137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -666.501591852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9706 0.0339 -0.0207 4.9708

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4856 -99.5286 -84.6200 0.3879 -1.2318 4.9051

JOB |

Energies

Energy Value Units
SCF Done: -666.501579711 Eh
Zero-point correction 0.230844 Eh
Thermal correction to Energy 0.244955 Eh
Thermal correction to Enthalpy 0.245899 Eh
Thermal correction to Gibbs Free Energy 0.188683 Eh
Sum of electronic and zero-point Energies -666.270736 Eh
Sum of electronic and thermal Energies -666.256625 Eh
Sum of electronic and thermal Enthalpies -666.255680 Eh
Sum of electronic and thermal Free Energies -666.312897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9705 -0.0430 0.0031 4.9707

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8092 -83.1644 -101.0046 0.3771 0.0436 0.0049

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