GENERAL INFO

Title: 000176808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -1452.86442756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3268 3.1078 -3.1328 4.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0726 -92.2428 -92.9456 -8.1686 -5.5260 -5.5279

JOB |

Energies

Energy Value Units
SCF Done: -1452.86447648 Eh
Zero-point correction 0.175290 Eh
Thermal correction to Energy 0.190014 Eh
Thermal correction to Enthalpy 0.190959 Eh
Thermal correction to Gibbs Free Energy 0.131591 Eh
Sum of electronic and zero-point Energies -1452.689186 Eh
Sum of electronic and thermal Energies -1452.674462 Eh
Sum of electronic and thermal Enthalpies -1452.673518 Eh
Sum of electronic and thermal Free Energies -1452.732886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0415 3.5142 -1.8121 4.9884

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9925 -84.1097 -96.9609 -4.6405 -8.2406 -3.7029

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