GENERAL INFO

Title: 000131175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 N 4 O 1
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: -1026.48158851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9305 -0.4034 -0.4020 1.0909

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0138 -140.6402 -129.3907 -22.6115 5.4332 -2.3315

JOB |

Energies

Energy Value Units
SCF Done: -1026.48159027 Eh
Zero-point correction 0.311056 Eh
Thermal correction to Energy 0.330216 Eh
Thermal correction to Enthalpy 0.331160 Eh
Thermal correction to Gibbs Free Energy 0.261009 Eh
Sum of electronic and zero-point Energies -1026.170535 Eh
Sum of electronic and thermal Energies -1026.151374 Eh
Sum of electronic and thermal Enthalpies -1026.150430 Eh
Sum of electronic and thermal Free Energies -1026.220581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9578 -0.3930 0.3437 1.0909

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3712 -140.3560 -130.3658 22.6369 8.3921 0.9825

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