GENERAL INFO

Title: 000001282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 6
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: -945.411556102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9487 -2.0156 0.6275 6.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5629 -125.4258 -118.9847 13.6523 -0.9318 -10.5016

JOB |

Energies

Energy Value Units
SCF Done: -945.411563694 Eh
Zero-point correction 0.279031 Eh
Thermal correction to Energy 0.296405 Eh
Thermal correction to Enthalpy 0.297349 Eh
Thermal correction to Gibbs Free Energy 0.231952 Eh
Sum of electronic and zero-point Energies -945.132532 Eh
Sum of electronic and thermal Energies -945.115159 Eh
Sum of electronic and thermal Enthalpies -945.114215 Eh
Sum of electronic and thermal Free Energies -945.179612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9229 1.9358 1.0055 6.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1606 -110.4804 -134.3061 -8.4037 -9.0715 0.2125

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