GENERAL INFO

Title: 000261551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2
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: -654.058747714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5233 0.3553 -1.2050 1.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6955 -89.2151 -96.8401 -3.2482 0.4509 1.5506

JOB |

Energies

Energy Value Units
SCF Done: -654.058656991 Eh
Zero-point correction 0.314285 Eh
Thermal correction to Energy 0.327512 Eh
Thermal correction to Enthalpy 0.328456 Eh
Thermal correction to Gibbs Free Energy 0.273184 Eh
Sum of electronic and zero-point Energies -653.744372 Eh
Sum of electronic and thermal Energies -653.731145 Eh
Sum of electronic and thermal Enthalpies -653.730201 Eh
Sum of electronic and thermal Free Energies -653.785473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6326 -1.1079 0.0851 1.9749

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4525 -97.0047 -88.5707 -0.0573 1.5497 0.6893

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