GENERAL INFO

Title: 000293446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2
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: -612.455190570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5322 -0.0021 -0.5054 8.5471

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0668 -76.2709 -89.9158 0.0147 0.3142 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -612.455195874 Eh
Zero-point correction 0.241062 Eh
Thermal correction to Energy 0.253357 Eh
Thermal correction to Enthalpy 0.254301 Eh
Thermal correction to Gibbs Free Energy 0.202555 Eh
Sum of electronic and zero-point Energies -612.214134 Eh
Sum of electronic and thermal Energies -612.201839 Eh
Sum of electronic and thermal Enthalpies -612.200895 Eh
Sum of electronic and thermal Free Energies -612.252641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5407 -0.0001 -0.3296 8.5471

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6375 -76.2708 -89.9070 0.0055 -0.1596 -0.0004

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