GENERAL INFO

Title: 000137639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -1358.43087977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7706 -0.1590 -0.0812 0.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1886 -85.2287 -86.1063 7.5124 -1.1076 0.9769

JOB |

Energies

Energy Value Units
SCF Done: -1358.43091700 Eh
Zero-point correction 0.134343 Eh
Thermal correction to Energy 0.145583 Eh
Thermal correction to Enthalpy 0.146527 Eh
Thermal correction to Gibbs Free Energy 0.095107 Eh
Sum of electronic and zero-point Energies -1358.296574 Eh
Sum of electronic and thermal Energies -1358.285334 Eh
Sum of electronic and thermal Enthalpies -1358.284390 Eh
Sum of electronic and thermal Free Energies -1358.335810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7873 -0.0754 -0.0002 0.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9018 -86.9540 -85.7565 6.9567 -0.0262 -0.0322

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