GENERAL INFO

Title: 000147710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 2 N 1 O 4
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: -1505.20092749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5981 -0.2746 0.0018 1.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7902 -86.7771 -84.0458 -11.8327 2.3573 0.2216

JOB |

Energies

Energy Value Units
SCF Done: -1505.20093118 Eh
Zero-point correction 0.086139 Eh
Thermal correction to Energy 0.098877 Eh
Thermal correction to Enthalpy 0.099822 Eh
Thermal correction to Gibbs Free Energy 0.044878 Eh
Sum of electronic and zero-point Energies -1505.114792 Eh
Sum of electronic and thermal Energies -1505.102054 Eh
Sum of electronic and thermal Enthalpies -1505.101110 Eh
Sum of electronic and thermal Free Energies -1505.156053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5994 0.2665 0.0078 1.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8449 -86.9464 -84.0899 12.7503 -0.0201 -0.0519

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