GENERAL INFO

Title: 000002257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 N 3 O 9
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: 3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1688.48089679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4235 -6.4709 -11.3236 13.1196

Quadrupole moment

XX YY ZZ XY XZ YZ
73.4442 49.8451 -98.0386 29.4474 35.8966 -41.7502

JOB |

Energies

Energy Value Units
SCF Done: -1688.48096038 Eh
Zero-point correction 0.399559 Eh
Thermal correction to Energy 0.431694 Eh
Thermal correction to Enthalpy 0.432638 Eh
Thermal correction to Gibbs Free Energy 0.333954 Eh
Sum of electronic and zero-point Energies -1688.081402 Eh
Sum of electronic and thermal Energies -1688.049267 Eh
Sum of electronic and thermal Enthalpies -1688.048322 Eh
Sum of electronic and thermal Free Energies -1688.147007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4225 0.7842 10.7592 11.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
92.9613 48.6585 -118.8809 -0.6539 -11.4545 -14.9409

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