GENERAL INFO

Title: 000214451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H11N3O
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: -930.842784690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1196 -2.7123 0.0001 4.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0007 -118.6134 -132.8487 -12.1718 -0.0015 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -930.842785191 Eh
Zero-point correction 0.247173 Eh
Thermal correction to Energy 0.262266 Eh
Thermal correction to Enthalpy 0.263210 Eh
Thermal correction to Gibbs Free Energy 0.205140 Eh
Sum of electronic and zero-point Energies -930.595612 Eh
Sum of electronic and thermal Energies -930.580520 Eh
Sum of electronic and thermal Enthalpies -930.579575 Eh
Sum of electronic and thermal Free Energies -930.637645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1145 -2.7180 0.0001 4.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2385 -118.5302 -132.8487 -12.1532 -0.0005 -0.0025

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