GENERAL INFO

Title: 000267049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16Cl4N4O2
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: -2941.49074489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0763 5.0449 1.0634 5.2669

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.5336 -165.9277 -189.4642 -13.0773 3.3160 -2.8587

JOB |

Energies

Energy Value Units
SCF Done: -2941.49071986 Eh
Zero-point correction 0.316727 Eh
Thermal correction to Energy 0.345302 Eh
Thermal correction to Enthalpy 0.346246 Eh
Thermal correction to Gibbs Free Energy 0.251981 Eh
Sum of electronic and zero-point Energies -2941.173993 Eh
Sum of electronic and thermal Energies -2941.145418 Eh
Sum of electronic and thermal Enthalpies -2941.144474 Eh
Sum of electronic and thermal Free Energies -2941.238738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0999 -0.7969 -1.0479 5.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7720 -211.0670 -189.1791 -15.1840 -2.8127 3.3273

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