GENERAL INFO

Title: 000037484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25476
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: -705.768575303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6057 -0.0986 0.0788 4.6075

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5901 -98.4093 -97.0200 1.2011 4.4103 9.3686

JOB |

Energies

Energy Value Units
SCF Done: -705.768608596 Eh
Zero-point correction 0.257956 Eh
Thermal correction to Energy 0.273724 Eh
Thermal correction to Enthalpy 0.274668 Eh
Thermal correction to Gibbs Free Energy 0.214493 Eh
Sum of electronic and zero-point Energies -705.510652 Eh
Sum of electronic and thermal Energies -705.494885 Eh
Sum of electronic and thermal Enthalpies -705.493941 Eh
Sum of electronic and thermal Free Energies -705.554115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6067 -0.1046 -0.0235 4.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4508 -88.1068 -107.1941 4.5756 0.0824 -0.0175

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