GENERAL INFO

Title: 000073244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 3 O 2
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: -932.185329322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9098 -1.1588 -0.2020 1.4871

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7240 -112.0272 -138.6803 -1.5228 -9.5146 -6.8537

JOB |

Energies

Energy Value Units
SCF Done: -932.185327822 Eh
Zero-point correction 0.281133 Eh
Thermal correction to Energy 0.298891 Eh
Thermal correction to Enthalpy 0.299835 Eh
Thermal correction to Gibbs Free Energy 0.232929 Eh
Sum of electronic and zero-point Energies -931.904195 Eh
Sum of electronic and thermal Energies -931.886437 Eh
Sum of electronic and thermal Enthalpies -931.885492 Eh
Sum of electronic and thermal Free Energies -931.952399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9224 1.1569 0.1477 1.4870

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3776 -118.0335 -133.0469 -3.8021 8.1466 13.1396

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