GENERAL INFO

Title: 000039768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 3
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: -705.831161303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.5386 -0.2517 0.5945

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4879 -75.8549 -109.4162 -0.0008 0.0059 3.5084

JOB |

Energies

Energy Value Units
SCF Done: -705.831160845 Eh
Zero-point correction 0.260665 Eh
Thermal correction to Energy 0.276431 Eh
Thermal correction to Enthalpy 0.277375 Eh
Thermal correction to Gibbs Free Energy 0.218417 Eh
Sum of electronic and zero-point Energies -705.570495 Eh
Sum of electronic and thermal Energies -705.554730 Eh
Sum of electronic and thermal Enthalpies -705.553786 Eh
Sum of electronic and thermal Free Energies -705.612744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.5381 0.2527 0.5945

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4880 -75.8384 -109.4102 0.0003 0.0032 -3.5692

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