GENERAL INFO

Title: 000249779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12N4
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: -872.803061671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0678 3.4723 -0.0013 6.9910

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7028 -116.4711 -108.6882 1.1520 -0.0829 0.3140

JOB |

Energies

Energy Value Units
SCF Done: -872.803013421 Eh
Zero-point correction 0.248406 Eh
Thermal correction to Energy 0.262555 Eh
Thermal correction to Enthalpy 0.263499 Eh
Thermal correction to Gibbs Free Energy 0.206398 Eh
Sum of electronic and zero-point Energies -872.554607 Eh
Sum of electronic and thermal Energies -872.540459 Eh
Sum of electronic and thermal Enthalpies -872.539514 Eh
Sum of electronic and thermal Free Energies -872.596616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7670 3.9526 0.0204 6.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9534 -116.7058 -108.6956 1.5603 -0.2048 -0.3754

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