GENERAL INFO

Title: 000254950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2
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: -575.609314160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7033 2.3921 -1.1361 3.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9081 -72.6188 -88.1859 -1.4114 1.5960 1.7645

JOB |

Energies

Energy Value Units
SCF Done: -575.609308906 Eh
Zero-point correction 0.253867 Eh
Thermal correction to Energy 0.268449 Eh
Thermal correction to Enthalpy 0.269393 Eh
Thermal correction to Gibbs Free Energy 0.211692 Eh
Sum of electronic and zero-point Energies -575.355442 Eh
Sum of electronic and thermal Energies -575.340860 Eh
Sum of electronic and thermal Enthalpies -575.339916 Eh
Sum of electronic and thermal Free Energies -575.397617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7598 2.3106 1.2164 3.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2916 -72.3914 -88.2824 1.1452 1.5248 -1.3061

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