GENERAL INFO

Title: 000185183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111331
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: -1337.84666272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0736 -3.2914 -4.0668 5.2324

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6546 -170.7319 -162.5047 18.1358 -19.3339 9.5796

JOB |

Energies

Energy Value Units
SCF Done: -1337.84664729 Eh
Zero-point correction 0.446202 Eh
Thermal correction to Energy 0.473051 Eh
Thermal correction to Enthalpy 0.473995 Eh
Thermal correction to Gibbs Free Energy 0.388468 Eh
Sum of electronic and zero-point Energies -1337.400445 Eh
Sum of electronic and thermal Energies -1337.373596 Eh
Sum of electronic and thermal Enthalpies -1337.372652 Eh
Sum of electronic and thermal Free Energies -1337.458179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0411 -3.5055 3.8855 5.2333

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4213 -170.1016 -165.4024 -16.3998 -20.8833 -10.9636

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