GENERAL INFO

Title: 000170770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1564.99269033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2146 1.0602 0.5288 5.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6330 -91.7676 -101.3730 6.1459 -1.6850 4.1742

JOB |

Energies

Energy Value Units
SCF Done: -1564.99272193 Eh
Zero-point correction 0.159924 Eh
Thermal correction to Energy 0.174694 Eh
Thermal correction to Enthalpy 0.175638 Eh
Thermal correction to Gibbs Free Energy 0.115622 Eh
Sum of electronic and zero-point Energies -1564.832798 Eh
Sum of electronic and thermal Energies -1564.818028 Eh
Sum of electronic and thermal Enthalpies -1564.817084 Eh
Sum of electronic and thermal Free Energies -1564.877100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4134 2.1471 -0.0022 5.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2947 -90.1092 -102.2628 7.0632 -3.4248 2.4901

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