GENERAL INFO

Title: 000064013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -894.126390961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5900 0.4468 -2.3738 2.8918

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2703 -115.3968 -121.1296 2.5779 -10.6140 -0.5612

JOB |

Energies

Energy Value Units
SCF Done: -894.126364464 Eh
Zero-point correction 0.271215 Eh
Thermal correction to Energy 0.289678 Eh
Thermal correction to Enthalpy 0.290623 Eh
Thermal correction to Gibbs Free Energy 0.223675 Eh
Sum of electronic and zero-point Energies -893.855149 Eh
Sum of electronic and thermal Energies -893.836686 Eh
Sum of electronic and thermal Enthalpies -893.835742 Eh
Sum of electronic and thermal Free Energies -893.902690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6353 -0.3385 -2.3607 2.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6571 -115.4193 -120.1827 2.4235 10.9482 0.9043

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