GENERAL INFO

Title: 000103840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -856.066600690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8410 2.4355 0.0503 6.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8424 -113.6437 -114.4494 15.3179 -1.1335 -0.1164

JOB |

Energies

Energy Value Units
SCF Done: -856.066602363 Eh
Zero-point correction 0.265940 Eh
Thermal correction to Energy 0.283808 Eh
Thermal correction to Enthalpy 0.284752 Eh
Thermal correction to Gibbs Free Energy 0.218717 Eh
Sum of electronic and zero-point Energies -855.800663 Eh
Sum of electronic and thermal Energies -855.782795 Eh
Sum of electronic and thermal Enthalpies -855.781850 Eh
Sum of electronic and thermal Free Energies -855.847886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8245 2.4755 0.0188 6.3288

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2500 -113.7049 -114.4785 14.8895 -1.4587 0.0094

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