GENERAL INFO

Title: 000081202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 N 6 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: -1325.03064167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1487 -4.1629 2.4306 8.6222

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4340 -162.3294 -179.0085 -29.7015 16.6363 -5.8378

JOB |

Energies

Energy Value Units
SCF Done: -1325.03068611 Eh
Zero-point correction 0.338885 Eh
Thermal correction to Energy 0.363250 Eh
Thermal correction to Enthalpy 0.364194 Eh
Thermal correction to Gibbs Free Energy 0.280407 Eh
Sum of electronic and zero-point Energies -1324.691802 Eh
Sum of electronic and thermal Energies -1324.667436 Eh
Sum of electronic and thermal Enthalpies -1324.666492 Eh
Sum of electronic and thermal Free Energies -1324.750279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1511 -4.8164 -0.0766 8.6222

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8852 -160.0835 -180.2179 33.1915 1.4004 0.5384

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