GENERAL INFO

Title: 000239942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152873
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: -1063.55216829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0251 3.2634 0.3204 4.4614

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7497 -128.8910 -137.9108 10.6441 -0.3693 6.9982

JOB |

Energies

Energy Value Units
SCF Done: -1063.55214076 Eh
Zero-point correction 0.306964 Eh
Thermal correction to Energy 0.327861 Eh
Thermal correction to Enthalpy 0.328805 Eh
Thermal correction to Gibbs Free Energy 0.252360 Eh
Sum of electronic and zero-point Energies -1063.245177 Eh
Sum of electronic and thermal Energies -1063.224280 Eh
Sum of electronic and thermal Enthalpies -1063.223335 Eh
Sum of electronic and thermal Free Energies -1063.299781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0888 -3.1783 0.5086 4.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1002 -126.2293 -140.8934 -9.4117 2.6771 3.7660

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