GENERAL INFO

Title: 000268231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164582
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: -932.161847172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6658 0.8569 0.0927 7.7141

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0993 -125.4255 -132.0092 -4.2682 2.8083 -5.1380

JOB |

Energies

Energy Value Units
SCF Done: -932.161850330 Eh
Zero-point correction 0.277134 Eh
Thermal correction to Energy 0.296763 Eh
Thermal correction to Enthalpy 0.297707 Eh
Thermal correction to Gibbs Free Energy 0.228690 Eh
Sum of electronic and zero-point Energies -931.884717 Eh
Sum of electronic and thermal Energies -931.865088 Eh
Sum of electronic and thermal Enthalpies -931.864143 Eh
Sum of electronic and thermal Free Energies -931.933160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5990 1.3196 0.1268 7.7137

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2988 -124.6164 -132.4713 -3.1937 2.4209 -4.9895

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