GENERAL INFO

Title: 000268568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N6
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: -908.517946971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8424 -3.2347 -1.2140 3.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8435 -110.1319 -122.6902 -25.6497 -1.9322 -0.0540

JOB |

Energies

Energy Value Units
SCF Done: -908.517890734 Eh
Zero-point correction 0.293559 Eh
Thermal correction to Energy 0.311952 Eh
Thermal correction to Enthalpy 0.312896 Eh
Thermal correction to Gibbs Free Energy 0.245201 Eh
Sum of electronic and zero-point Energies -908.224332 Eh
Sum of electronic and thermal Energies -908.205939 Eh
Sum of electronic and thermal Enthalpies -908.204994 Eh
Sum of electronic and thermal Free Energies -908.272690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5995 -3.3445 1.0490 3.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3885 -106.4670 -122.4629 25.1967 -0.7214 0.0485

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