GENERAL INFO

Title: 000006088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2
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: -536.338505476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6328 -1.0676 -0.4448 1.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9056 -65.0480 -81.4820 -9.2469 -2.3923 3.1938

JOB |

Energies

Energy Value Units
SCF Done: -536.338516077 Eh
Zero-point correction 0.227469 Eh
Thermal correction to Energy 0.239606 Eh
Thermal correction to Enthalpy 0.240550 Eh
Thermal correction to Gibbs Free Energy 0.188318 Eh
Sum of electronic and zero-point Energies -536.111047 Eh
Sum of electronic and thermal Energies -536.098910 Eh
Sum of electronic and thermal Enthalpies -536.097966 Eh
Sum of electronic and thermal Free Energies -536.150198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6947 0.9892 -0.5259 1.3182

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5219 -66.7599 -80.9226 -9.6525 3.4343 -4.2028

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