GENERAL INFO

Title: 000037914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 2 N 2 O 3
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: -1485.51206642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9640 -3.1182 0.0630 3.6857

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9428 -85.1674 -88.7036 24.3295 -1.0995 -0.6190

JOB |

Energies

Energy Value Units
SCF Done: -1485.51208371 Eh
Zero-point correction 0.102757 Eh
Thermal correction to Energy 0.114878 Eh
Thermal correction to Enthalpy 0.115822 Eh
Thermal correction to Gibbs Free Energy 0.063646 Eh
Sum of electronic and zero-point Energies -1485.409327 Eh
Sum of electronic and thermal Energies -1485.397205 Eh
Sum of electronic and thermal Enthalpies -1485.396261 Eh
Sum of electronic and thermal Free Energies -1485.448438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2159 2.9453 0.0013 3.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3393 -82.6241 -88.7544 -23.9639 -0.0091 -0.0061

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