GENERAL INFO

Title: 000146599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78645
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: -1282.51207241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2637 -0.0984 1.9953 3.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1274 -163.3919 -155.7223 13.6844 -2.0760 0.4298

JOB |

Energies

Energy Value Units
SCF Done: -1282.51206233 Eh
Zero-point correction 0.428066 Eh
Thermal correction to Energy 0.453997 Eh
Thermal correction to Enthalpy 0.454941 Eh
Thermal correction to Gibbs Free Energy 0.371124 Eh
Sum of electronic and zero-point Energies -1282.083996 Eh
Sum of electronic and thermal Energies -1282.058065 Eh
Sum of electronic and thermal Enthalpies -1282.057121 Eh
Sum of electronic and thermal Free Energies -1282.140938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2568 -0.4795 -1.9493 3.0204

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3890 -159.2319 -155.5703 -13.2314 3.7054 0.6067

Report data Creative Commons License
This HTML file Creative Commons License