GENERAL INFO

Title: 000231739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N3
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: -705.756123251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8733 -0.1420 -0.0844 6.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9636 -92.4282 -106.7713 9.6834 0.5421 1.2948

JOB |

Energies

Energy Value Units
SCF Done: -705.756129861 Eh
Zero-point correction 0.258748 Eh
Thermal correction to Energy 0.274396 Eh
Thermal correction to Enthalpy 0.275340 Eh
Thermal correction to Gibbs Free Energy 0.214392 Eh
Sum of electronic and zero-point Energies -705.497381 Eh
Sum of electronic and thermal Energies -705.481734 Eh
Sum of electronic and thermal Enthalpies -705.480790 Eh
Sum of electronic and thermal Free Energies -705.541738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8727 -0.1984 0.0156 6.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1319 -92.4446 -106.8917 9.5208 -0.0055 0.0209

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