GENERAL INFO

Title: 000071937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1281.68402843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3153 3.5048 1.2753 11.9141

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4850 -137.0481 -155.3972 2.7334 -6.0243 -8.0020

JOB |

Energies

Energy Value Units
SCF Done: -1281.68390123 Eh
Zero-point correction 0.420571 Eh
Thermal correction to Energy 0.445745 Eh
Thermal correction to Enthalpy 0.446689 Eh
Thermal correction to Gibbs Free Energy 0.365536 Eh
Sum of electronic and zero-point Energies -1281.263330 Eh
Sum of electronic and thermal Energies -1281.238157 Eh
Sum of electronic and thermal Enthalpies -1281.237212 Eh
Sum of electronic and thermal Free Energies -1281.318365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5670 3.7916 1.4935 11.3255

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7804 -136.0971 -155.9032 5.3457 -6.3509 -7.2589

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