GENERAL INFO

Title: 000216068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2
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: -884.797046903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2049 0.5289 0.7519 1.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2810 -127.8087 -120.6700 -1.3947 -2.7617 -2.2647

JOB |

Energies

Energy Value Units
SCF Done: -884.797082429 Eh
Zero-point correction 0.392696 Eh
Thermal correction to Energy 0.411865 Eh
Thermal correction to Enthalpy 0.412809 Eh
Thermal correction to Gibbs Free Energy 0.344894 Eh
Sum of electronic and zero-point Energies -884.404387 Eh
Sum of electronic and thermal Energies -884.385217 Eh
Sum of electronic and thermal Enthalpies -884.384273 Eh
Sum of electronic and thermal Free Energies -884.452189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2477 0.4192 0.7521 1.5159

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5288 -128.1868 -120.5382 -1.3083 -2.2824 -2.3609

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