GENERAL INFO

Title: 000242969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N3O2
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: -932.111136817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8493 1.7928 0.6087 4.2897

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3255 -114.3670 -122.1217 -6.0867 -10.2537 0.1148

JOB |

Energies

Energy Value Units
SCF Done: -932.111119792 Eh
Zero-point correction 0.280744 Eh
Thermal correction to Energy 0.298143 Eh
Thermal correction to Enthalpy 0.299087 Eh
Thermal correction to Gibbs Free Energy 0.233466 Eh
Sum of electronic and zero-point Energies -931.830376 Eh
Sum of electronic and thermal Energies -931.812977 Eh
Sum of electronic and thermal Enthalpies -931.812033 Eh
Sum of electronic and thermal Free Energies -931.877654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8601 1.8718 0.0130 4.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5252 -115.2059 -121.7610 9.0447 -8.6534 2.2402

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