GENERAL INFO

Title: 000087855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -667.685392877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2585 2.3876 -0.0725 3.2874

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1304 -115.3604 -94.3763 14.2033 1.8281 -2.1868

JOB |

Energies

Energy Value Units
SCF Done: -667.685342323 Eh
Zero-point correction 0.250887 Eh
Thermal correction to Energy 0.266521 Eh
Thermal correction to Enthalpy 0.267465 Eh
Thermal correction to Gibbs Free Energy 0.205738 Eh
Sum of electronic and zero-point Energies -667.434455 Eh
Sum of electronic and thermal Energies -667.418821 Eh
Sum of electronic and thermal Enthalpies -667.417877 Eh
Sum of electronic and thermal Free Energies -667.479605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6626 -1.9278 0.0227 3.2873

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9671 -120.6834 -94.3540 -14.2733 -1.1154 -2.3434

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