GENERAL INFO

Title: 000272345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13N3O
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: -969.980480712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0128 -0.0971 5.0355 6.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7884 -139.4646 -135.3111 1.6492 15.3476 3.4527

JOB |

Energies

Energy Value Units
SCF Done: -969.980459219 Eh
Zero-point correction 0.271704 Eh
Thermal correction to Energy 0.289328 Eh
Thermal correction to Enthalpy 0.290272 Eh
Thermal correction to Gibbs Free Energy 0.223575 Eh
Sum of electronic and zero-point Energies -969.708755 Eh
Sum of electronic and thermal Energies -969.691131 Eh
Sum of electronic and thermal Enthalpies -969.690187 Eh
Sum of electronic and thermal Free Energies -969.756885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7464 -5.2320 0.2367 6.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8901 -135.0339 -139.7356 12.7304 -0.2532 0.9213

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