GENERAL INFO

Title: 000047368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Cl 2 N 2 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: -1564.99466720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1787 -0.1076 1.5271 1.9321

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7123 -104.6817 -113.6640 -3.8227 -6.5528 -7.2068

JOB |

Energies

Energy Value Units
SCF Done: -1564.99468482 Eh
Zero-point correction 0.165995 Eh
Thermal correction to Energy 0.180458 Eh
Thermal correction to Enthalpy 0.181403 Eh
Thermal correction to Gibbs Free Energy 0.123941 Eh
Sum of electronic and zero-point Energies -1564.828690 Eh
Sum of electronic and thermal Energies -1564.814227 Eh
Sum of electronic and thermal Enthalpies -1564.813282 Eh
Sum of electronic and thermal Free Energies -1564.870744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1161 -0.0372 1.5765 1.9319

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1043 -106.1881 -112.3204 -3.7540 6.8637 7.7148

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