GENERAL INFO

Title: 000162770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Cl 2 N 1 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: -1584.82365256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6433 -2.4143 0.0003 2.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1347 -113.7389 -108.0664 2.7124 0.0050 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1584.82365324 Eh
Zero-point correction 0.152039 Eh
Thermal correction to Energy 0.167230 Eh
Thermal correction to Enthalpy 0.168174 Eh
Thermal correction to Gibbs Free Energy 0.107154 Eh
Sum of electronic and zero-point Energies -1584.671614 Eh
Sum of electronic and thermal Energies -1584.656424 Eh
Sum of electronic and thermal Enthalpies -1584.655480 Eh
Sum of electronic and thermal Free Energies -1584.716499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6390 -2.4173 0.0003 2.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5136 -113.6304 -108.0664 1.4576 0.0051 -0.0014

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