GENERAL INFO

Title: 000272255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171397
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: -893.719459477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7855 0.6741 0.0000 1.9085

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5002 -107.4377 -131.9333 -0.3375 0.0005 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -893.719459715 Eh
Zero-point correction 0.247641 Eh
Thermal correction to Energy 0.262263 Eh
Thermal correction to Enthalpy 0.263208 Eh
Thermal correction to Gibbs Free Energy 0.206065 Eh
Sum of electronic and zero-point Energies -893.471819 Eh
Sum of electronic and thermal Energies -893.457196 Eh
Sum of electronic and thermal Enthalpies -893.456252 Eh
Sum of electronic and thermal Free Energies -893.513394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7847 -0.6761 0.0000 1.9085

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5388 -107.4402 -131.9333 0.3461 -0.0004 0.0001

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