GENERAL INFO

Title: 000174554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 2 N 1 O 2
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: -1433.50772485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2071 -2.0015 2.0011 4.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4055 -88.5938 -88.2456 10.8524 -4.0838 -2.7586

JOB |

Energies

Energy Value Units
SCF Done: -1433.50775054 Eh
Zero-point correction 0.135069 Eh
Thermal correction to Energy 0.148055 Eh
Thermal correction to Enthalpy 0.148999 Eh
Thermal correction to Gibbs Free Energy 0.094544 Eh
Sum of electronic and zero-point Energies -1433.372681 Eh
Sum of electronic and thermal Energies -1433.359696 Eh
Sum of electronic and thermal Enthalpies -1433.358752 Eh
Sum of electronic and thermal Free Energies -1433.413207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1398 2.0731 2.0344 4.2772

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0196 -88.2966 -88.3558 11.4342 5.0379 2.6181

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