GENERAL INFO

Title: 000272708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20N2O11
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: -1784.99446134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0510 5.4576 -1.9453 6.5481

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.6830 -206.3857 -205.3973 -1.7334 2.2369 12.0937

JOB |

Energies

Energy Value Units
SCF Done: -1784.99447216 Eh
Zero-point correction 0.399289 Eh
Thermal correction to Energy 0.430947 Eh
Thermal correction to Enthalpy 0.431892 Eh
Thermal correction to Gibbs Free Energy 0.330196 Eh
Sum of electronic and zero-point Energies -1784.595184 Eh
Sum of electronic and thermal Energies -1784.563525 Eh
Sum of electronic and thermal Enthalpies -1784.562581 Eh
Sum of electronic and thermal Free Energies -1784.664276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8480 5.6024 1.8394 6.5483

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.4273 -208.0901 -204.6546 4.2279 2.5633 -12.0424

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