GENERAL INFO

Title: 000218437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N4O4
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: -1213.86638496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9116 -1.7606 -3.5312 4.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4663 -139.4281 -150.8038 -12.9691 3.1291 -10.0739

JOB |

Energies

Energy Value Units
SCF Done: -1213.86640366 Eh
Zero-point correction 0.314234 Eh
Thermal correction to Energy 0.337458 Eh
Thermal correction to Enthalpy 0.338402 Eh
Thermal correction to Gibbs Free Energy 0.258322 Eh
Sum of electronic and zero-point Energies -1213.552170 Eh
Sum of electronic and thermal Energies -1213.528946 Eh
Sum of electronic and thermal Enthalpies -1213.528001 Eh
Sum of electronic and thermal Free Energies -1213.608081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6531 1.5962 -3.7336 4.3841

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6098 -139.2768 -152.2159 -12.7574 -3.3951 8.9840

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