GENERAL INFO

Title: 000045046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -1489.75602674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6333 -3.1442 -1.7795 3.9649

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4238 -105.5869 -102.5907 4.8111 0.9496 -1.9350

JOB |

Energies

Energy Value Units
SCF Done: -1489.75598940 Eh
Zero-point correction 0.159164 Eh
Thermal correction to Energy 0.174281 Eh
Thermal correction to Enthalpy 0.175225 Eh
Thermal correction to Gibbs Free Energy 0.114672 Eh
Sum of electronic and zero-point Energies -1489.596825 Eh
Sum of electronic and thermal Energies -1489.581709 Eh
Sum of electronic and thermal Enthalpies -1489.580765 Eh
Sum of electronic and thermal Free Energies -1489.641317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4388 3.6412 0.6248 3.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3610 -107.5946 -101.7351 -5.2869 0.0594 -0.5671

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