GENERAL INFO

Title: 000007099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -665.384468935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.5279 -0.0016 0.5279

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3269 -80.0737 -101.6336 -0.0002 -0.0021 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -665.384468934 Eh
Zero-point correction 0.211442 Eh
Thermal correction to Energy 0.224145 Eh
Thermal correction to Enthalpy 0.225089 Eh
Thermal correction to Gibbs Free Energy 0.173378 Eh
Sum of electronic and zero-point Energies -665.173027 Eh
Sum of electronic and thermal Energies -665.160324 Eh
Sum of electronic and thermal Enthalpies -665.159380 Eh
Sum of electronic and thermal Free Energies -665.211091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.5279 0.0016 0.5279

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3269 -80.0365 -101.6336 0.0000 -0.0021 0.0038

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