GENERAL INFO

Title: 000280010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174980
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: -932.218222306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0338 -7.3955 -0.5363 7.4150

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5267 -125.5399 -125.2741 -3.2165 1.8898 -1.9845

JOB |

Energies

Energy Value Units
SCF Done: -932.218176414 Eh
Zero-point correction 0.283836 Eh
Thermal correction to Energy 0.300462 Eh
Thermal correction to Enthalpy 0.301406 Eh
Thermal correction to Gibbs Free Energy 0.238368 Eh
Sum of electronic and zero-point Energies -931.934340 Eh
Sum of electronic and thermal Energies -931.917715 Eh
Sum of electronic and thermal Enthalpies -931.916771 Eh
Sum of electronic and thermal Free Energies -931.979809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0946 -7.4002 -0.4664 7.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4888 -126.4617 -124.8230 1.4096 2.1422 1.4595

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