GENERAL INFO

Title: 000247148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7Cl2NO
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: -1358.42666780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8967 1.1355 0.0010 1.4469

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3288 -79.2750 -85.8523 -15.8862 -0.0276 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -1358.42666923 Eh
Zero-point correction 0.133012 Eh
Thermal correction to Energy 0.143919 Eh
Thermal correction to Enthalpy 0.144863 Eh
Thermal correction to Gibbs Free Energy 0.095080 Eh
Sum of electronic and zero-point Energies -1358.293657 Eh
Sum of electronic and thermal Energies -1358.282751 Eh
Sum of electronic and thermal Enthalpies -1358.281806 Eh
Sum of electronic and thermal Free Energies -1358.331589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8042 -1.2030 0.0002 1.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2624 -77.5383 -85.8528 15.4488 -0.0004 0.0003

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