GENERAL INFO

Title: 000070588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 N 4
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: -988.162383290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4950 -3.9217 -2.4553 4.8624

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2384 -133.1463 -138.8565 -8.6516 -8.5726 2.0616

JOB |

Energies

Energy Value Units
SCF Done: -988.162361069 Eh
Zero-point correction 0.287444 Eh
Thermal correction to Energy 0.305891 Eh
Thermal correction to Enthalpy 0.306835 Eh
Thermal correction to Gibbs Free Energy 0.238755 Eh
Sum of electronic and zero-point Energies -987.874917 Eh
Sum of electronic and thermal Energies -987.856470 Eh
Sum of electronic and thermal Enthalpies -987.855526 Eh
Sum of electronic and thermal Free Energies -987.923606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3036 4.4034 1.5983 4.8625

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2990 -133.4664 -139.4901 9.4891 5.2643 0.5885

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