GENERAL INFO

Title: 000212753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H14ClN3O5
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: -1845.28719441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1616 -2.0847 4.6908 5.5698

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5664 -206.7614 -192.2039 18.1860 6.4937 12.3344

JOB |

Energies

Energy Value Units
SCF Done: -1845.28719164 Eh
Zero-point correction 0.316116 Eh
Thermal correction to Energy 0.341789 Eh
Thermal correction to Enthalpy 0.342733 Eh
Thermal correction to Gibbs Free Energy 0.257327 Eh
Sum of electronic and zero-point Energies -1844.971076 Eh
Sum of electronic and thermal Energies -1844.945403 Eh
Sum of electronic and thermal Enthalpies -1844.944459 Eh
Sum of electronic and thermal Free Energies -1845.029865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1330 0.8905 4.5183 5.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4967 -194.5783 -201.6305 16.0522 -1.7808 -18.6111

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