GENERAL INFO

Title: 000225073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N4O2
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: -1063.66841214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4560 -0.6289 1.2155 4.6614

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2035 -132.6475 -136.8459 -0.6904 -9.0301 -6.3667

JOB |

Energies

Energy Value Units
SCF Done: -1063.66838038 Eh
Zero-point correction 0.310683 Eh
Thermal correction to Energy 0.330814 Eh
Thermal correction to Enthalpy 0.331759 Eh
Thermal correction to Gibbs Free Energy 0.260116 Eh
Sum of electronic and zero-point Energies -1063.357698 Eh
Sum of electronic and thermal Energies -1063.337566 Eh
Sum of electronic and thermal Enthalpies -1063.336622 Eh
Sum of electronic and thermal Free Energies -1063.408264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4446 -0.5892 -1.2730 4.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0335 -138.9555 -131.7032 5.4029 6.4383 -7.3307

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