GENERAL INFO

Title: 000290986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182243
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: -1063.54108151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3833 -2.8899 -2.0021 3.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1158 -136.5915 -140.1675 -1.1053 -8.5525 -12.8763

JOB |

Energies

Energy Value Units
SCF Done: -1063.54105518 Eh
Zero-point correction 0.304186 Eh
Thermal correction to Energy 0.325849 Eh
Thermal correction to Enthalpy 0.326793 Eh
Thermal correction to Gibbs Free Energy 0.250810 Eh
Sum of electronic and zero-point Energies -1063.236869 Eh
Sum of electronic and thermal Energies -1063.215207 Eh
Sum of electronic and thermal Enthalpies -1063.214262 Eh
Sum of electronic and thermal Free Energies -1063.290245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2469 2.8598 2.1308 3.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6163 -135.3670 -141.5049 1.8267 9.3191 -12.8445

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