GENERAL INFO

Title: 000100819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 11 N 3 O 2
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: -1044.01802690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3728 -0.3067 -0.0006 4.3836

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7641 -158.8399 -139.3295 4.1385 -0.0016 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1044.01802519 Eh
Zero-point correction 0.254863 Eh
Thermal correction to Energy 0.272407 Eh
Thermal correction to Enthalpy 0.273351 Eh
Thermal correction to Gibbs Free Energy 0.209109 Eh
Sum of electronic and zero-point Energies -1043.763162 Eh
Sum of electronic and thermal Energies -1043.745618 Eh
Sum of electronic and thermal Enthalpies -1043.744674 Eh
Sum of electronic and thermal Free Energies -1043.808917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3657 -0.3951 -0.0006 4.3836

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1081 -158.6587 -139.3296 5.3440 0.0004 0.0015

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