GENERAL INFO

Title: 000262420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168429
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: -703.400268965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2314 0.9882 -0.0023 1.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2149 -87.0059 -105.6523 -17.7567 -0.1012 0.0964

JOB |

Energies

Energy Value Units
SCF Done: -703.400269545 Eh
Zero-point correction 0.216476 Eh
Thermal correction to Energy 0.229570 Eh
Thermal correction to Enthalpy 0.230514 Eh
Thermal correction to Gibbs Free Energy 0.175019 Eh
Sum of electronic and zero-point Energies -703.183793 Eh
Sum of electronic and thermal Energies -703.170700 Eh
Sum of electronic and thermal Enthalpies -703.169756 Eh
Sum of electronic and thermal Free Energies -703.225251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2392 -0.9783 0.0106 1.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8848 -87.3436 -105.6535 17.7720 0.0196 -0.0084

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