GENERAL INFO

Title: 000245953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7Cl2NO2
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: -1509.60383842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0578 -1.9166 -0.0002 2.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0408 -104.7298 -102.2440 5.5291 0.0006 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1509.60383725 Eh
Zero-point correction 0.146129 Eh
Thermal correction to Energy 0.160901 Eh
Thermal correction to Enthalpy 0.161845 Eh
Thermal correction to Gibbs Free Energy 0.100859 Eh
Sum of electronic and zero-point Energies -1509.457709 Eh
Sum of electronic and thermal Energies -1509.442936 Eh
Sum of electronic and thermal Enthalpies -1509.441992 Eh
Sum of electronic and thermal Free Energies -1509.502978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2316 1.8096 -0.0002 2.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4201 -103.6705 -102.2441 7.0632 -0.0005 -0.0007

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