GENERAL INFO

Title: 000018747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 2 N 1 O 1
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: -1317.92894611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1410 -1.6608 -0.0003 6.3616

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8410 -72.7576 -77.6653 7.1266 -0.0019 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1317.92898372 Eh
Zero-point correction 0.081245 Eh
Thermal correction to Energy 0.091229 Eh
Thermal correction to Enthalpy 0.092173 Eh
Thermal correction to Gibbs Free Energy 0.045034 Eh
Sum of electronic and zero-point Energies -1317.847738 Eh
Sum of electronic and thermal Energies -1317.837755 Eh
Sum of electronic and thermal Enthalpies -1317.836811 Eh
Sum of electronic and thermal Free Energies -1317.883949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1780 5.5112 -0.0003 6.3619

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7721 -84.5177 -77.6664 -4.1412 -0.0009 0.0018

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