GENERAL INFO

Title: 000006848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 1
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: -519.108442871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6037 -0.4603 0.3879 1.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0865 -70.5437 -81.6821 1.4688 1.8468 -2.5959

JOB |

Energies

Energy Value Units
SCF Done: -519.108417361 Eh
Zero-point correction 0.216372 Eh
Thermal correction to Energy 0.227591 Eh
Thermal correction to Enthalpy 0.228536 Eh
Thermal correction to Gibbs Free Energy 0.179800 Eh
Sum of electronic and zero-point Energies -518.892046 Eh
Sum of electronic and thermal Energies -518.880826 Eh
Sum of electronic and thermal Enthalpies -518.879882 Eh
Sum of electronic and thermal Free Energies -518.928617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5600 -0.5479 0.4482 1.7131

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1640 -70.0414 -82.4841 0.8831 0.2135 -0.0194

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