GENERAL INFO

Title: 000294773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22N2O9
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: -1597.81374143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8285 1.9553 0.5872 5.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.9806 -165.6079 -208.6087 -26.5799 5.7188 4.3913

JOB |

Energies

Energy Value Units
SCF Done: -1597.81369137 Eh
Zero-point correction 0.404011 Eh
Thermal correction to Energy 0.436265 Eh
Thermal correction to Enthalpy 0.437209 Eh
Thermal correction to Gibbs Free Energy 0.335782 Eh
Sum of electronic and zero-point Energies -1597.409680 Eh
Sum of electronic and thermal Energies -1597.377426 Eh
Sum of electronic and thermal Enthalpies -1597.376482 Eh
Sum of electronic and thermal Free Energies -1597.477909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7052 -1.6832 1.5831 5.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.4155 -179.7373 -189.6033 -22.5333 9.5887 -22.8764

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