GENERAL INFO

Title: 000275592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173619
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: -884.786502443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9880 -120.4103 -139.0943 3.2891 -0.0004 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -884.786505772 Eh
Zero-point correction 0.385639 Eh
Thermal correction to Energy 0.407935 Eh
Thermal correction to Enthalpy 0.408879 Eh
Thermal correction to Gibbs Free Energy 0.331707 Eh
Sum of electronic and zero-point Energies -884.400866 Eh
Sum of electronic and thermal Energies -884.378570 Eh
Sum of electronic and thermal Enthalpies -884.377626 Eh
Sum of electronic and thermal Free Energies -884.454798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0706 -120.3283 -139.0941 3.6249 0.0004 -0.0015

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