GENERAL INFO

Title: 000268605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164299
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: -703.363573013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8430 3.3466 0.0059 12.3068

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4888 -92.2152 -102.2226 -3.7790 -0.0291 0.0569

JOB |

Energies

Energy Value Units
SCF Done: -703.363605627 Eh
Zero-point correction 0.213786 Eh
Thermal correction to Energy 0.228602 Eh
Thermal correction to Enthalpy 0.229547 Eh
Thermal correction to Gibbs Free Energy 0.171843 Eh
Sum of electronic and zero-point Energies -703.149820 Eh
Sum of electronic and thermal Energies -703.135003 Eh
Sum of electronic and thermal Enthalpies -703.134059 Eh
Sum of electronic and thermal Free Energies -703.191763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2133 -1.5085 -0.0040 12.3061

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8737 -94.0050 -102.2244 -5.7008 0.0669 -0.0401

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