GENERAL INFO

Title: 000225518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25NO4
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: -1207.38170720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7817 4.1660 -1.8965 5.3563

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2549 -131.5447 -162.0056 -2.9608 -15.2056 -10.5089

JOB |

Energies

Energy Value Units
SCF Done: -1207.38171874 Eh
Zero-point correction 0.420362 Eh
Thermal correction to Energy 0.447806 Eh
Thermal correction to Enthalpy 0.448750 Eh
Thermal correction to Gibbs Free Energy 0.359491 Eh
Sum of electronic and zero-point Energies -1206.961357 Eh
Sum of electronic and thermal Energies -1206.933913 Eh
Sum of electronic and thermal Enthalpies -1206.932968 Eh
Sum of electronic and thermal Free Energies -1207.022228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1165 -3.8319 2.0716 5.3561

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2646 -132.4172 -164.2259 3.0199 12.2826 -11.8099

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