GENERAL INFO

Title: 000154643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 Cl 1 N 5 O 5
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: -1955.70517976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5303 -1.3168 0.7021 3.8328

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.3148 -211.8349 -194.8225 63.1207 -25.7683 -3.8746

JOB |

Energies

Energy Value Units
SCF Done: -1955.70507233 Eh
Zero-point correction 0.347021 Eh
Thermal correction to Energy 0.374758 Eh
Thermal correction to Enthalpy 0.375702 Eh
Thermal correction to Gibbs Free Energy 0.282816 Eh
Sum of electronic and zero-point Energies -1955.358051 Eh
Sum of electronic and thermal Energies -1955.330314 Eh
Sum of electronic and thermal Enthalpies -1955.329370 Eh
Sum of electronic and thermal Free Energies -1955.422257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6801 0.8127 0.6973 3.8327

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.9113 -200.9249 -190.7491 53.8931 31.5964 7.4690

Report data Creative Commons License
This HTML file Creative Commons License