GENERAL INFO

Title: 000284576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18Cl2N4O6
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: -2437.59393712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5021 1.1713 3.0909 3.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.3746 -200.5262 -211.8192 -13.6539 -17.1231 0.2398

JOB |

Energies

Energy Value Units
SCF Done: -2437.59394092 Eh
Zero-point correction 0.374127 Eh
Thermal correction to Energy 0.404548 Eh
Thermal correction to Enthalpy 0.405493 Eh
Thermal correction to Gibbs Free Energy 0.305593 Eh
Sum of electronic and zero-point Energies -2437.219814 Eh
Sum of electronic and thermal Energies -2437.189393 Eh
Sum of electronic and thermal Enthalpies -2437.188448 Eh
Sum of electronic and thermal Free Energies -2437.288347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5167 2.1532 2.8765 3.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.8117 -223.2722 -211.1833 -19.2503 -12.4741 -9.4269

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