GENERAL INFO

Title: 000096582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1469.18032392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3988 2.2191 -0.0015 4.0591

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8153 -110.0745 -91.6308 -6.0592 0.0020 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1469.18032252 Eh
Zero-point correction 0.098243 Eh
Thermal correction to Energy 0.109545 Eh
Thermal correction to Enthalpy 0.110489 Eh
Thermal correction to Gibbs Free Energy 0.059594 Eh
Sum of electronic and zero-point Energies -1469.082079 Eh
Sum of electronic and thermal Energies -1469.070778 Eh
Sum of electronic and thermal Enthalpies -1469.069834 Eh
Sum of electronic and thermal Free Energies -1469.120729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4285 2.1729 0.0015 4.0591

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9182 -110.2611 -91.6308 6.7826 0.0027 0.0000

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