GENERAL INFO

Title: 000229840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7Cl2NO3
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: -1546.78340595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9329 -5.7686 -0.0027 5.8435

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0592 -97.5932 -103.1110 -3.1694 -0.0008 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -1546.78340450 Eh
Zero-point correction 0.147822 Eh
Thermal correction to Energy 0.161058 Eh
Thermal correction to Enthalpy 0.162002 Eh
Thermal correction to Gibbs Free Energy 0.105972 Eh
Sum of electronic and zero-point Energies -1546.635582 Eh
Sum of electronic and thermal Energies -1546.622346 Eh
Sum of electronic and thermal Enthalpies -1546.621402 Eh
Sum of electronic and thermal Free Energies -1546.677432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9067 5.7728 0.0011 5.8435

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6936 -97.8380 -103.1110 -1.0218 -0.0008 0.0016

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