GENERAL INFO

Title: 000161069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1249.15032144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6403 -5.3665 -2.0238 11.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1290 -143.6610 -148.1682 34.1568 8.2718 0.9020

JOB |

Energies

Energy Value Units
SCF Done: -1249.15034875 Eh
Zero-point correction 0.331280 Eh
Thermal correction to Energy 0.354374 Eh
Thermal correction to Enthalpy 0.355318 Eh
Thermal correction to Gibbs Free Energy 0.277333 Eh
Sum of electronic and zero-point Energies -1248.819068 Eh
Sum of electronic and thermal Energies -1248.795975 Eh
Sum of electronic and thermal Enthalpies -1248.795031 Eh
Sum of electronic and thermal Free Energies -1248.873016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9453 -5.1547 0.5871 11.2172

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.7389 -137.8784 -148.9984 28.1100 -7.3337 0.9647

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