GENERAL INFO

Title: 000129832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -535.573113719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0325 1.3162 0.0005 2.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5750 -37.4192 -79.6018 2.7565 -0.0009 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -535.573048256 Eh
Zero-point correction 0.219484 Eh
Thermal correction to Energy 0.230747 Eh
Thermal correction to Enthalpy 0.231691 Eh
Thermal correction to Gibbs Free Energy 0.183194 Eh
Sum of electronic and zero-point Energies -535.353564 Eh
Sum of electronic and thermal Energies -535.342302 Eh
Sum of electronic and thermal Enthalpies -535.341357 Eh
Sum of electronic and thermal Free Energies -535.389854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4959 1.4804 0.0015 2.1046

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4657 -37.8319 -79.6001 3.1555 -0.0010 0.0027

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