GENERAL INFO

Title: 000123934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 12 Cl 2 N 4 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: -2396.88942109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7177 -2.2185 -7.0789 8.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.7712 -184.6479 -222.6875 2.9817 2.4301 -4.1064

JOB |

Energies

Energy Value Units
SCF Done: -2396.88944575 Eh
Zero-point correction 0.307347 Eh
Thermal correction to Energy 0.334791 Eh
Thermal correction to Enthalpy 0.335735 Eh
Thermal correction to Gibbs Free Energy 0.247241 Eh
Sum of electronic and zero-point Energies -2396.582098 Eh
Sum of electronic and thermal Energies -2396.554655 Eh
Sum of electronic and thermal Enthalpies -2396.553710 Eh
Sum of electronic and thermal Free Energies -2396.642205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7264 1.6676 -7.2234 8.2972

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.5189 -184.8825 -221.8404 4.6524 1.3046 0.1730

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