GENERAL INFO

Title: 000220744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7Cl2NO2
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: -1471.51199964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1436 0.0715 0.1616 3.1486

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4844 -93.0475 -91.2659 7.9696 -6.7521 -3.5641

JOB |

Energies

Energy Value Units
SCF Done: -1471.51198892 Eh
Zero-point correction 0.141503 Eh
Thermal correction to Energy 0.154773 Eh
Thermal correction to Enthalpy 0.155717 Eh
Thermal correction to Gibbs Free Energy 0.098937 Eh
Sum of electronic and zero-point Energies -1471.370486 Eh
Sum of electronic and thermal Energies -1471.357216 Eh
Sum of electronic and thermal Enthalpies -1471.356272 Eh
Sum of electronic and thermal Free Energies -1471.413052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1382 -0.2389 0.0975 3.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8041 -87.4700 -95.7105 8.6051 0.2970 -0.1774

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