GENERAL INFO

Title: 000128576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 21 N 1 O 13
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: -1919.27600084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5558 -2.1686 0.8729 9.8376

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.6246 -204.7178 -199.6285 33.4289 -4.2172 -13.1935

JOB |

Energies

Energy Value Units
SCF Done: -1919.27603293 Eh
Zero-point correction 0.419707 Eh
Thermal correction to Energy 0.454152 Eh
Thermal correction to Enthalpy 0.455096 Eh
Thermal correction to Gibbs Free Energy 0.352666 Eh
Sum of electronic and zero-point Energies -1918.856326 Eh
Sum of electronic and thermal Energies -1918.821881 Eh
Sum of electronic and thermal Enthalpies -1918.820937 Eh
Sum of electronic and thermal Free Energies -1918.923367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2228 3.3631 0.6393 9.8376

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.0358 -201.3756 -208.9044 35.5907 -8.3042 9.1528

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