GENERAL INFO

Title: 000269245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163833
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: -1035.09230035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5682 -0.1048 -2.6626 2.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7787 -136.4103 -141.1470 0.3297 2.6352 -0.0889

JOB |

Energies

Energy Value Units
SCF Done: -1035.09230604 Eh
Zero-point correction 0.397502 Eh
Thermal correction to Energy 0.420062 Eh
Thermal correction to Enthalpy 0.421006 Eh
Thermal correction to Gibbs Free Energy 0.343675 Eh
Sum of electronic and zero-point Energies -1034.694804 Eh
Sum of electronic and thermal Energies -1034.672244 Eh
Sum of electronic and thermal Enthalpies -1034.671300 Eh
Sum of electronic and thermal Free Energies -1034.748631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4328 -0.0914 2.6884 2.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2614 -136.4141 -140.8505 -0.0712 3.1994 0.0936

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