GENERAL INFO

Title: 000029205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -854.913463827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5296 -0.8995 0.5933 1.2007

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7986 -107.0562 -113.2236 6.9827 1.7960 -6.5623

JOB |

Energies

Energy Value Units
SCF Done: -854.913459342 Eh
Zero-point correction 0.247607 Eh
Thermal correction to Energy 0.263923 Eh
Thermal correction to Enthalpy 0.264867 Eh
Thermal correction to Gibbs Free Energy 0.204057 Eh
Sum of electronic and zero-point Energies -854.665853 Eh
Sum of electronic and thermal Energies -854.649536 Eh
Sum of electronic and thermal Enthalpies -854.648592 Eh
Sum of electronic and thermal Free Energies -854.709403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5363 0.8816 -0.6139 1.2007

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6751 -107.4441 -112.9861 -6.4330 -1.3932 -6.7111

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