GENERAL INFO

Title: 000258692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H11N3
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: -893.711839825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3380 2.3784 0.0000 2.7290

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3364 -117.1853 -131.9374 -10.1044 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -893.711839415 Eh
Zero-point correction 0.247636 Eh
Thermal correction to Energy 0.262295 Eh
Thermal correction to Enthalpy 0.263239 Eh
Thermal correction to Gibbs Free Energy 0.205866 Eh
Sum of electronic and zero-point Energies -893.464204 Eh
Sum of electronic and thermal Energies -893.449544 Eh
Sum of electronic and thermal Enthalpies -893.448600 Eh
Sum of electronic and thermal Free Energies -893.505973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3308 2.3825 0.0000 2.7290

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2584 -117.2744 -131.9374 -10.0307 0.0002 0.0000

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