GENERAL INFO

Title: 000274854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N4
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: -758.605474450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0434 2.4119 -0.1275 3.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8112 -99.4253 -110.1060 -15.9451 0.6373 0.9289

JOB |

Energies

Energy Value Units
SCF Done: -758.605491961 Eh
Zero-point correction 0.229669 Eh
Thermal correction to Energy 0.245009 Eh
Thermal correction to Enthalpy 0.245953 Eh
Thermal correction to Gibbs Free Energy 0.185090 Eh
Sum of electronic and zero-point Energies -758.375823 Eh
Sum of electronic and thermal Energies -758.360483 Eh
Sum of electronic and thermal Enthalpies -758.359539 Eh
Sum of electronic and thermal Free Energies -758.420402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8148 -2.5778 0.2672 3.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4391 -102.2298 -110.2270 14.5730 -0.1825 1.3787

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