GENERAL INFO

Title: 000032366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19607
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: -536.363231260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3239 3.2674 -0.0200 3.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0835 -73.2660 -81.8554 2.5080 0.0446 -0.0666

JOB |

Energies

Energy Value Units
SCF Done: -536.363231342 Eh
Zero-point correction 0.225878 Eh
Thermal correction to Energy 0.238022 Eh
Thermal correction to Enthalpy 0.238967 Eh
Thermal correction to Gibbs Free Energy 0.186610 Eh
Sum of electronic and zero-point Energies -536.137354 Eh
Sum of electronic and thermal Energies -536.125209 Eh
Sum of electronic and thermal Enthalpies -536.124265 Eh
Sum of electronic and thermal Free Energies -536.176621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3270 -3.2662 0.0009 3.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5959 -73.4420 -81.8563 1.8316 0.0005 0.0055

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