GENERAL INFO

Title: 000087033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57185
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: -1452.97402576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4280 3.8261 0.0004 3.8499

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7829 -97.0535 -99.0110 18.5389 6.1650 -0.0614

JOB |

Energies

Energy Value Units
SCF Done: -1452.97403421 Eh
Zero-point correction 0.178650 Eh
Thermal correction to Energy 0.193071 Eh
Thermal correction to Enthalpy 0.194016 Eh
Thermal correction to Gibbs Free Energy 0.134204 Eh
Sum of electronic and zero-point Energies -1452.795384 Eh
Sum of electronic and thermal Energies -1452.780963 Eh
Sum of electronic and thermal Enthalpies -1452.780019 Eh
Sum of electronic and thermal Free Energies -1452.839830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4329 -3.8243 -0.0982 3.8500

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8228 -97.2646 -99.0401 -18.4613 -6.6248 -0.2422

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