GENERAL INFO

Title: 000260397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O
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: -959.941203758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7733 0.0800 0.4855 1.8403

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8814 -119.4143 -139.7221 -12.6928 -3.6881 9.2946

JOB |

Energies

Energy Value Units
SCF Done: -959.941124866 Eh
Zero-point correction 0.393117 Eh
Thermal correction to Energy 0.414575 Eh
Thermal correction to Enthalpy 0.415519 Eh
Thermal correction to Gibbs Free Energy 0.337434 Eh
Sum of electronic and zero-point Energies -959.548008 Eh
Sum of electronic and thermal Energies -959.526550 Eh
Sum of electronic and thermal Enthalpies -959.525606 Eh
Sum of electronic and thermal Free Energies -959.603691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7651 0.2372 0.4627 1.8401

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6140 -115.8350 -142.0814 -12.6746 -1.2448 5.9542

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