GENERAL INFO

Title: 000287377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N3O
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: -819.024628150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2325 2.6509 -1.9079 4.5953

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4706 -100.6472 -120.5483 -8.3015 16.4225 4.3773

JOB |

Energies

Energy Value Units
SCF Done: -819.024597882 Eh
Zero-point correction 0.271638 Eh
Thermal correction to Energy 0.288233 Eh
Thermal correction to Enthalpy 0.289177 Eh
Thermal correction to Gibbs Free Energy 0.226846 Eh
Sum of electronic and zero-point Energies -818.752960 Eh
Sum of electronic and thermal Energies -818.736365 Eh
Sum of electronic and thermal Enthalpies -818.735421 Eh
Sum of electronic and thermal Free Energies -818.797752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4048 2.5025 -1.8052 4.5950

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5813 -99.4230 -120.6060 -9.9916 15.0787 4.5641

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