GENERAL INFO

Title: 000217000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3
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: -703.429538087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4908 -2.2098 0.0085 2.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8362 -81.8857 -105.7124 2.5526 -0.3891 0.0207

JOB |

Energies

Energy Value Units
SCF Done: -703.429537485 Eh
Zero-point correction 0.217039 Eh
Thermal correction to Energy 0.230115 Eh
Thermal correction to Enthalpy 0.231059 Eh
Thermal correction to Gibbs Free Energy 0.177032 Eh
Sum of electronic and zero-point Energies -703.212499 Eh
Sum of electronic and thermal Energies -703.199422 Eh
Sum of electronic and thermal Enthalpies -703.198478 Eh
Sum of electronic and thermal Free Energies -703.252505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5116 2.1957 0.0113 2.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8058 -82.0572 -105.7168 -2.3985 -0.0138 0.0350

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