GENERAL INFO

Title: 000031956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 2 N 2 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: -1374.39289615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0884 0.0031 -1.7534 2.7269

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9624 -86.4490 -79.3187 -0.0134 -1.2675 -0.0088

JOB |

Energies

Energy Value Units
SCF Done: -1374.39289587 Eh
Zero-point correction 0.120466 Eh
Thermal correction to Energy 0.132383 Eh
Thermal correction to Enthalpy 0.133327 Eh
Thermal correction to Gibbs Free Energy 0.080810 Eh
Sum of electronic and zero-point Energies -1374.272430 Eh
Sum of electronic and thermal Energies -1374.260513 Eh
Sum of electronic and thermal Enthalpies -1374.259568 Eh
Sum of electronic and thermal Free Energies -1374.312086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0861 -0.0009 1.7562 2.7269

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5445 -86.4490 -79.4456 -0.0172 1.1502 -0.0131

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