GENERAL INFO

Title: 000243878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N4O2
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: -1140.83159482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0027 -0.0007 0.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2067 -160.0349 -144.1584 3.5826 15.6353 4.1195

JOB |

Energies

Energy Value Units
SCF Done: -1140.83170545 Eh
Zero-point correction 0.337823 Eh
Thermal correction to Energy 0.361495 Eh
Thermal correction to Enthalpy 0.362440 Eh
Thermal correction to Gibbs Free Energy 0.280317 Eh
Sum of electronic and zero-point Energies -1140.493883 Eh
Sum of electronic and thermal Energies -1140.470210 Eh
Sum of electronic and thermal Enthalpies -1140.469266 Eh
Sum of electronic and thermal Free Energies -1140.551389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0028 0.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7044 -143.6382 -161.0464 -14.8951 0.0224 -0.0336

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