GENERAL INFO

Title: 000245932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17N3O10
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: -1762.88380402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1466 0.0659 1.0018 1.0146

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4340 -203.3269 -199.4906 -14.0920 7.9093 7.9388

JOB |

Energies

Energy Value Units
SCF Done: -1762.88379946 Eh
Zero-point correction 0.363125 Eh
Thermal correction to Energy 0.396621 Eh
Thermal correction to Enthalpy 0.397565 Eh
Thermal correction to Gibbs Free Energy 0.293834 Eh
Sum of electronic and zero-point Energies -1762.520674 Eh
Sum of electronic and thermal Energies -1762.487178 Eh
Sum of electronic and thermal Enthalpies -1762.486234 Eh
Sum of electronic and thermal Free Energies -1762.589965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0259 -0.3084 -0.9660 1.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8366 -198.1503 -205.4001 12.8523 -7.0200 8.6194

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