GENERAL INFO

Title: 000100760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 17 Cl 2 N 3 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: -2345.15982060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8209 -3.9962 2.9877 5.3115

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6753 -238.2814 -203.4871 -8.3935 -6.7446 17.6595

JOB |

Energies

Energy Value Units
SCF Done: -2345.15983021 Eh
Zero-point correction 0.354234 Eh
Thermal correction to Energy 0.385285 Eh
Thermal correction to Enthalpy 0.386229 Eh
Thermal correction to Gibbs Free Energy 0.282905 Eh
Sum of electronic and zero-point Energies -2344.805596 Eh
Sum of electronic and thermal Energies -2344.774545 Eh
Sum of electronic and thermal Enthalpies -2344.773601 Eh
Sum of electronic and thermal Free Energies -2344.876926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9572 4.7615 -2.1502 5.3114

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1085 -241.9769 -197.8292 16.1213 5.9972 10.5828

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