GENERAL INFO

Title: 000185411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 9 O 4
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: -1643.73733038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6027 11.3937 -7.9829 14.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8840 -237.8347 -201.3609 -36.2424 19.6460 26.8265

JOB |

Energies

Energy Value Units
SCF Done: -1643.73728164 Eh
Zero-point correction 0.444850 Eh
Thermal correction to Energy 0.475772 Eh
Thermal correction to Enthalpy 0.476717 Eh
Thermal correction to Gibbs Free Energy 0.381613 Eh
Sum of electronic and zero-point Energies -1643.292432 Eh
Sum of electronic and thermal Energies -1643.261509 Eh
Sum of electronic and thermal Enthalpies -1643.260565 Eh
Sum of electronic and thermal Free Energies -1643.355669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7266 13.0719 3.3651 14.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3114 -230.9404 -196.1601 -45.1541 -18.6893 -21.1329

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