GENERAL INFO

Title: 000050364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 3 O 1
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: -780.887617029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6525 -0.3164 -2.5465 5.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7482 -111.5853 -89.4179 3.6249 11.7129 4.5029

JOB |

Energies

Energy Value Units
SCF Done: -780.887640412 Eh
Zero-point correction 0.261944 Eh
Thermal correction to Energy 0.278982 Eh
Thermal correction to Enthalpy 0.279926 Eh
Thermal correction to Gibbs Free Energy 0.215505 Eh
Sum of electronic and zero-point Energies -780.625696 Eh
Sum of electronic and thermal Energies -780.608659 Eh
Sum of electronic and thermal Enthalpies -780.607715 Eh
Sum of electronic and thermal Free Energies -780.672135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5751 -2.7032 0.0004 5.3140

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9184 -89.0485 -112.4990 -10.9230 0.0255 -0.0120

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