GENERAL INFO

Title: 000001342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -651.692679463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6263 -0.6886 -0.2157 1.7793

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0409 -86.4632 -98.8590 3.5560 4.0338 -3.0878

JOB |

Energies

Energy Value Units
SCF Done: -651.692642575 Eh
Zero-point correction 0.269768 Eh
Thermal correction to Energy 0.282547 Eh
Thermal correction to Enthalpy 0.283491 Eh
Thermal correction to Gibbs Free Energy 0.230756 Eh
Sum of electronic and zero-point Energies -651.422874 Eh
Sum of electronic and thermal Energies -651.410095 Eh
Sum of electronic and thermal Enthalpies -651.409151 Eh
Sum of electronic and thermal Free Energies -651.461887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6375 -0.6308 -0.2993 1.7801

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2546 -85.7811 -99.8771 2.4822 4.0629 -0.4109

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