GENERAL INFO

Title: 000266809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H6Cl2N2O4
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: -1789.96064601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4433 -0.0035 -0.0038 0.4433

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2116 -150.0989 -128.2605 -0.4811 -0.3622 0.1926

JOB |

Energies

Energy Value Units
SCF Done: -1789.96062876 Eh
Zero-point correction 0.159708 Eh
Thermal correction to Energy 0.177491 Eh
Thermal correction to Enthalpy 0.178435 Eh
Thermal correction to Gibbs Free Energy 0.111136 Eh
Sum of electronic and zero-point Energies -1789.800921 Eh
Sum of electronic and thermal Energies -1789.783138 Eh
Sum of electronic and thermal Enthalpies -1789.782194 Eh
Sum of electronic and thermal Free Energies -1789.849492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4427 -0.0004 -0.0028 0.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5445 -149.2381 -129.1317 0.0237 0.0148 -4.2629

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