GENERAL INFO

Title: 000146600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 1 O 5
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: -1282.51451727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7615 0.6065 -0.9769 4.8983

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4158 -157.1905 -161.2174 -2.3926 1.9522 -0.8485

JOB |

Energies

Energy Value Units
SCF Done: -1282.51446104 Eh
Zero-point correction 0.429147 Eh
Thermal correction to Energy 0.454763 Eh
Thermal correction to Enthalpy 0.455708 Eh
Thermal correction to Gibbs Free Energy 0.372761 Eh
Sum of electronic and zero-point Energies -1282.085314 Eh
Sum of electronic and thermal Energies -1282.059698 Eh
Sum of electronic and thermal Enthalpies -1282.058753 Eh
Sum of electronic and thermal Free Energies -1282.141700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7511 -0.4634 -1.0972 4.8981

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0459 -157.2355 -161.1616 -1.9671 -2.4830 0.7915

Report data Creative Commons License
This HTML file Creative Commons License