GENERAL INFO

Title: 000017414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 4 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: -1062.28509033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9838 -1.3307 -0.0227 12.0575

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6558 -122.0203 -142.1348 -1.5995 2.3072 0.4446

JOB |

Energies

Energy Value Units
SCF Done: -1062.28505051 Eh
Zero-point correction 0.284076 Eh
Thermal correction to Energy 0.303793 Eh
Thermal correction to Enthalpy 0.304737 Eh
Thermal correction to Gibbs Free Energy 0.232431 Eh
Sum of electronic and zero-point Energies -1062.000974 Eh
Sum of electronic and thermal Energies -1061.981258 Eh
Sum of electronic and thermal Enthalpies -1061.980314 Eh
Sum of electronic and thermal Free Energies -1062.052619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9828 1.3285 -0.1514 12.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7837 -122.1620 -141.9779 1.4162 -2.5921 -1.7550

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