GENERAL INFO

Title: 000275962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20Cl2N4O6
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: -2438.72435755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5070 1.0640 -2.3791 6.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7141 -210.1066 -220.5760 2.4898 1.3434 -18.4878

JOB |

Energies

Energy Value Units
SCF Done: -2438.72433019 Eh
Zero-point correction 0.394412 Eh
Thermal correction to Energy 0.426614 Eh
Thermal correction to Enthalpy 0.427558 Eh
Thermal correction to Gibbs Free Energy 0.328855 Eh
Sum of electronic and zero-point Energies -2438.329918 Eh
Sum of electronic and thermal Energies -2438.297716 Eh
Sum of electronic and thermal Enthalpies -2438.296772 Eh
Sum of electronic and thermal Free Energies -2438.395475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7821 1.5917 1.0760 6.0930

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3053 -206.8334 -219.9917 -4.9693 10.1389 16.5192

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