GENERAL INFO

Title: 000167638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103355
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: -780.902647277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4250 0.2937 -1.5494 6.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4319 -111.1347 -87.2148 1.9478 -4.5249 -5.9795

JOB |

Energies

Energy Value Units
SCF Done: -780.902680742 Eh
Zero-point correction 0.261814 Eh
Thermal correction to Energy 0.278823 Eh
Thermal correction to Enthalpy 0.279767 Eh
Thermal correction to Gibbs Free Energy 0.216253 Eh
Sum of electronic and zero-point Energies -780.640867 Eh
Sum of electronic and thermal Energies -780.623858 Eh
Sum of electronic and thermal Enthalpies -780.622913 Eh
Sum of electronic and thermal Free Energies -780.686428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2801 2.0810 -0.0164 6.6159

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2224 -85.6090 -112.5279 -4.7884 0.0825 -0.0227

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