GENERAL INFO

Title: 000291877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N3O
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: -857.041181612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7235 6.0394 -1.7879 7.8728

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9911 -110.4076 -121.8829 -0.2959 5.1149 7.7831

JOB |

Energies

Energy Value Units
SCF Done: -857.041155963 Eh
Zero-point correction 0.276041 Eh
Thermal correction to Energy 0.293321 Eh
Thermal correction to Enthalpy 0.294265 Eh
Thermal correction to Gibbs Free Energy 0.230775 Eh
Sum of electronic and zero-point Energies -856.765115 Eh
Sum of electronic and thermal Energies -856.747835 Eh
Sum of electronic and thermal Enthalpies -856.746891 Eh
Sum of electronic and thermal Free Energies -856.810381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8850 -5.9474 1.6572 7.8728

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2955 -111.3009 -121.5556 1.2324 -5.3902 7.9870

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