GENERAL INFO

Title: 000220483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133397
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: -932.147660192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5308 -3.3457 0.1175 4.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7180 -108.9748 -128.5744 4.9615 -1.4433 -0.5793

JOB |

Energies

Energy Value Units
SCF Done: -932.147670213 Eh
Zero-point correction 0.278742 Eh
Thermal correction to Energy 0.297034 Eh
Thermal correction to Enthalpy 0.297978 Eh
Thermal correction to Gibbs Free Energy 0.230319 Eh
Sum of electronic and zero-point Energies -931.868928 Eh
Sum of electronic and thermal Energies -931.850637 Eh
Sum of electronic and thermal Enthalpies -931.849692 Eh
Sum of electronic and thermal Free Energies -931.917351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6999 3.1600 -0.0038 4.8657

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6604 -109.9540 -128.6256 3.2038 0.0415 -0.0264

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