GENERAL INFO

Title: 000225420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N4O
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: -988.448439488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1032 5.7615 2.4246 6.2517

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5400 -134.0776 -128.6337 7.3623 7.8911 1.0499

JOB |

Energies

Energy Value Units
SCF Done: -988.448434823 Eh
Zero-point correction 0.305350 Eh
Thermal correction to Energy 0.324129 Eh
Thermal correction to Enthalpy 0.325073 Eh
Thermal correction to Gibbs Free Energy 0.257558 Eh
Sum of electronic and zero-point Energies -988.143085 Eh
Sum of electronic and thermal Energies -988.124306 Eh
Sum of electronic and thermal Enthalpies -988.123362 Eh
Sum of electronic and thermal Free Energies -988.190876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2850 -5.1544 3.5261 6.2516

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1749 -128.4697 -133.9497 -10.6346 2.0638 2.2015

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