GENERAL INFO

Title: 000269054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13Cl2N3
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: -1624.50270943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4120 -0.0941 -0.4527 9.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5083 -129.5874 -122.7245 -0.1699 -1.2605 1.7227

JOB |

Energies

Energy Value Units
SCF Done: -1624.50270163 Eh
Zero-point correction 0.239027 Eh
Thermal correction to Energy 0.257183 Eh
Thermal correction to Enthalpy 0.258128 Eh
Thermal correction to Gibbs Free Energy 0.190415 Eh
Sum of electronic and zero-point Energies -1624.263674 Eh
Sum of electronic and thermal Energies -1624.245518 Eh
Sum of electronic and thermal Enthalpies -1624.244574 Eh
Sum of electronic and thermal Free Energies -1624.312287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4091 -0.5144 0.0221 9.4231

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6634 -122.2968 -129.9934 1.7621 -0.1045 -0.1009

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