GENERAL INFO

Title: 000268382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16Cl2N6O4
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: -2242.97038950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0104 -0.0020 -0.0010 0.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.0515 -201.2732 -207.1107 -21.0622 -24.2996 -16.8620

JOB |

Energies

Energy Value Units
SCF Done: -2242.97036983 Eh
Zero-point correction 0.327016 Eh
Thermal correction to Energy 0.354384 Eh
Thermal correction to Enthalpy 0.355328 Eh
Thermal correction to Gibbs Free Energy 0.263081 Eh
Sum of electronic and zero-point Energies -2242.643354 Eh
Sum of electronic and thermal Energies -2242.615986 Eh
Sum of electronic and thermal Enthalpies -2242.615042 Eh
Sum of electronic and thermal Free Energies -2242.707289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0103 0.0023 0.0007 0.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6160 -222.7195 -187.0999 -31.9297 0.3715 0.9597

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