GENERAL INFO

Title: 000297822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2O5
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: -1336.70400339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6602 -2.9535 1.2425 5.6555

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2129 -157.0090 -168.6988 7.3564 4.2817 -0.2566

JOB |

Energies

Energy Value Units
SCF Done: -1336.70392912 Eh
Zero-point correction 0.423966 Eh
Thermal correction to Energy 0.451063 Eh
Thermal correction to Enthalpy 0.452007 Eh
Thermal correction to Gibbs Free Energy 0.359455 Eh
Sum of electronic and zero-point Energies -1336.279963 Eh
Sum of electronic and thermal Energies -1336.252866 Eh
Sum of electronic and thermal Enthalpies -1336.251922 Eh
Sum of electronic and thermal Free Energies -1336.344474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5949 2.7871 -1.7616 5.6555

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2219 -156.7080 -167.8222 -9.2047 -3.5232 -2.5299

Report data Creative Commons License
This HTML file Creative Commons License