GENERAL INFO

Title: 000011899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 2 N 1 O 2
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: -1354.95412812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0088 0.5215 0.0154 4.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2655 -72.2442 -76.4075 -1.9711 0.0441 0.0189

JOB |

Energies

Energy Value Units
SCF Done: -1354.95410993 Eh
Zero-point correction 0.080306 Eh
Thermal correction to Energy 0.089944 Eh
Thermal correction to Enthalpy 0.090888 Eh
Thermal correction to Gibbs Free Energy 0.042289 Eh
Sum of electronic and zero-point Energies -1354.873803 Eh
Sum of electronic and thermal Energies -1354.864166 Eh
Sum of electronic and thermal Enthalpies -1354.863222 Eh
Sum of electronic and thermal Free Energies -1354.911821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0350 -0.2374 -0.0160 4.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8323 -72.4822 -76.4073 4.1420 -0.0455 0.0278

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