GENERAL INFO

Title: 000239173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N4O2
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: -1062.29696601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3727 0.9883 -0.3173 9.4300

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2434 -121.8333 -136.9379 -2.7789 0.3887 3.1681

JOB |

Energies

Energy Value Units
SCF Done: -1062.29694838 Eh
Zero-point correction 0.284806 Eh
Thermal correction to Energy 0.304428 Eh
Thermal correction to Enthalpy 0.305372 Eh
Thermal correction to Gibbs Free Energy 0.233771 Eh
Sum of electronic and zero-point Energies -1062.012143 Eh
Sum of electronic and thermal Energies -1061.992521 Eh
Sum of electronic and thermal Enthalpies -1061.991576 Eh
Sum of electronic and thermal Free Energies -1062.063177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3701 1.0611 -0.0288 9.4300

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7185 -121.6393 -137.1944 2.2357 2.3406 -2.8497

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