GENERAL INFO

Title: 000015813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 1 O 8
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: -1506.66619293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7773 -3.0207 -1.3294 7.5381

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4378 -162.8406 -181.3928 4.5995 3.1809 -11.9031

JOB |

Energies

Energy Value Units
SCF Done: -1506.66616269 Eh
Zero-point correction 0.416699 Eh
Thermal correction to Energy 0.445819 Eh
Thermal correction to Enthalpy 0.446763 Eh
Thermal correction to Gibbs Free Energy 0.356243 Eh
Sum of electronic and zero-point Energies -1506.249463 Eh
Sum of electronic and thermal Energies -1506.220343 Eh
Sum of electronic and thermal Enthalpies -1506.219399 Eh
Sum of electronic and thermal Free Energies -1506.309920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7390 2.9455 1.6529 7.5380

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0540 -159.1538 -185.6625 -3.7541 -2.7782 -8.4153

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