GENERAL INFO

Title: 000238535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O2
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: -1035.14201598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0211 3.1715 0.0766 3.1725

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5230 -141.1548 -142.9247 0.7523 6.8798 0.0703

JOB |

Energies

Energy Value Units
SCF Done: -1035.14202307 Eh
Zero-point correction 0.392302 Eh
Thermal correction to Energy 0.418722 Eh
Thermal correction to Enthalpy 0.419666 Eh
Thermal correction to Gibbs Free Energy 0.332032 Eh
Sum of electronic and zero-point Energies -1034.749721 Eh
Sum of electronic and thermal Energies -1034.723301 Eh
Sum of electronic and thermal Enthalpies -1034.722357 Eh
Sum of electronic and thermal Free Energies -1034.809991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0211 -0.0825 -3.1714 3.1725

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3737 -143.0730 -141.1429 6.5419 0.7509 0.0733

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