GENERAL INFO

Title: 000238354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2
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: -651.684389405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5753 0.8859 -0.7090 1.9414

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1246 -90.5036 -97.0278 -6.9765 5.0716 3.1479

JOB |

Energies

Energy Value Units
SCF Done: -651.684371385 Eh
Zero-point correction 0.266660 Eh
Thermal correction to Energy 0.281118 Eh
Thermal correction to Enthalpy 0.282063 Eh
Thermal correction to Gibbs Free Energy 0.221806 Eh
Sum of electronic and zero-point Energies -651.417711 Eh
Sum of electronic and thermal Energies -651.403253 Eh
Sum of electronic and thermal Enthalpies -651.402309 Eh
Sum of electronic and thermal Free Energies -651.462565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5987 0.5350 0.9627 1.9414

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7654 -89.5627 -98.3798 4.4293 7.0336 -0.5655

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