GENERAL INFO

Title: 000211938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125602
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: -1035.06534689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2411 -1.6255 -0.2064 1.6562

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9175 -134.6234 -148.3653 24.3051 0.4949 1.6172

JOB |

Energies

Energy Value Units
SCF Done: -1035.06535339 Eh
Zero-point correction 0.398945 Eh
Thermal correction to Energy 0.421202 Eh
Thermal correction to Enthalpy 0.422147 Eh
Thermal correction to Gibbs Free Energy 0.344801 Eh
Sum of electronic and zero-point Energies -1034.666408 Eh
Sum of electronic and thermal Energies -1034.644151 Eh
Sum of electronic and thermal Enthalpies -1034.643207 Eh
Sum of electronic and thermal Free Energies -1034.720552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2494 1.6339 -0.1033 1.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6029 -134.5401 -148.5223 24.3211 0.7943 -0.9748

Report data Creative Commons License
This HTML file Creative Commons License