GENERAL INFO

Title: 000147416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -535.143361263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5422 -3.7393 0.0700 4.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4826 -64.2664 -82.7504 -8.7261 -1.2464 1.8917

JOB |

Energies

Energy Value Units
SCF Done: -535.143367098 Eh
Zero-point correction 0.204132 Eh
Thermal correction to Energy 0.216001 Eh
Thermal correction to Enthalpy 0.216946 Eh
Thermal correction to Gibbs Free Energy 0.166320 Eh
Sum of electronic and zero-point Energies -534.939235 Eh
Sum of electronic and thermal Energies -534.927366 Eh
Sum of electronic and thermal Enthalpies -534.926422 Eh
Sum of electronic and thermal Free Energies -534.977047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5723 3.7223 0.1968 4.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2943 -64.2834 -82.8409 -8.3265 1.0456 -1.4742

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