GENERAL INFO

Title: 000268683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N2O3
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: -1109.07981653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4326 -0.8829 -0.4150 2.6210

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9692 -145.0444 -150.4622 5.5880 1.8399 -0.7038

JOB |

Energies

Energy Value Units
SCF Done: -1109.07972017 Eh
Zero-point correction 0.382857 Eh
Thermal correction to Energy 0.405275 Eh
Thermal correction to Enthalpy 0.406219 Eh
Thermal correction to Gibbs Free Energy 0.327304 Eh
Sum of electronic and zero-point Energies -1108.696863 Eh
Sum of electronic and thermal Energies -1108.674446 Eh
Sum of electronic and thermal Enthalpies -1108.673501 Eh
Sum of electronic and thermal Free Energies -1108.752416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8730 1.5012 -1.0518 2.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6640 -140.8539 -148.8398 6.0132 -4.5321 -4.0962

Report data Creative Commons License
This HTML file Creative Commons License