GENERAL INFO

Title: 000017798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 2 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: -1337.81171830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7308 6.6036 -0.5255 7.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2758 -174.7061 -166.0630 -29.0983 -8.9241 -11.3945

JOB |

Energies

Energy Value Units
SCF Done: -1337.81171023 Eh
Zero-point correction 0.441968 Eh
Thermal correction to Energy 0.471721 Eh
Thermal correction to Enthalpy 0.472666 Eh
Thermal correction to Gibbs Free Energy 0.380268 Eh
Sum of electronic and zero-point Energies -1337.369742 Eh
Sum of electronic and thermal Energies -1337.339989 Eh
Sum of electronic and thermal Enthalpies -1337.339045 Eh
Sum of electronic and thermal Free Energies -1337.431442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0594 -6.4221 0.2925 7.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3299 -170.9862 -167.0780 28.7925 9.8193 -12.9032

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