GENERAL INFO

Title: 000059473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37676
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: -780.868197293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5034 0.2786 -0.5810 3.5622

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3484 -99.2042 -105.0548 -5.9476 4.0593 -1.8447

JOB |

Energies

Energy Value Units
SCF Done: -780.868226212 Eh
Zero-point correction 0.263986 Eh
Thermal correction to Energy 0.279478 Eh
Thermal correction to Enthalpy 0.280422 Eh
Thermal correction to Gibbs Free Energy 0.219980 Eh
Sum of electronic and zero-point Energies -780.604240 Eh
Sum of electronic and thermal Energies -780.588748 Eh
Sum of electronic and thermal Enthalpies -780.587804 Eh
Sum of electronic and thermal Free Energies -780.648246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5326 0.0130 0.4501 3.5612

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2635 -100.9213 -104.2166 4.3462 -4.3733 -2.7257

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