GENERAL INFO

Title: 000286963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15N3
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: -857.993858204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8653 -2.8287 -0.6185 3.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5259 -100.7512 -127.9783 1.9084 0.7790 -2.2605

JOB |

Energies

Energy Value Units
SCF Done: -857.993825477 Eh
Zero-point correction 0.283281 Eh
Thermal correction to Energy 0.299902 Eh
Thermal correction to Enthalpy 0.300846 Eh
Thermal correction to Gibbs Free Energy 0.237468 Eh
Sum of electronic and zero-point Energies -857.710544 Eh
Sum of electronic and thermal Energies -857.693924 Eh
Sum of electronic and thermal Enthalpies -857.692980 Eh
Sum of electronic and thermal Free Energies -857.756357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9637 2.7878 -0.4858 3.4444

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2827 -100.9470 -128.0448 1.9076 1.1584 2.2348

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