GENERAL INFO

Title: 000200128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16 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: -1103.63724395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8552 0.0713 0.0810 0.8620

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4448 -135.9589 -162.6973 -0.1684 0.7561 -0.1539

JOB |

Energies

Energy Value Units
SCF Done: -1103.63724642 Eh
Zero-point correction 0.330828 Eh
Thermal correction to Energy 0.350620 Eh
Thermal correction to Enthalpy 0.351564 Eh
Thermal correction to Gibbs Free Energy 0.282309 Eh
Sum of electronic and zero-point Energies -1103.306419 Eh
Sum of electronic and thermal Energies -1103.286626 Eh
Sum of electronic and thermal Enthalpies -1103.285682 Eh
Sum of electronic and thermal Free Energies -1103.354937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8556 0.0736 0.0747 0.8620

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6215 -135.9586 -162.6850 -0.1782 1.0339 0.0595

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