GENERAL INFO

Title: 000190310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Cl 2 N 1 O 1
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: -1434.45496457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5147 2.6174 1.5309 3.3895

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8342 -99.5671 -96.1327 -4.8775 -3.4559 -2.9528

JOB |

Energies

Energy Value Units
SCF Done: -1434.45490434 Eh
Zero-point correction 0.142032 Eh
Thermal correction to Energy 0.155812 Eh
Thermal correction to Enthalpy 0.156756 Eh
Thermal correction to Gibbs Free Energy 0.098789 Eh
Sum of electronic and zero-point Energies -1434.312872 Eh
Sum of electronic and thermal Energies -1434.299092 Eh
Sum of electronic and thermal Enthalpies -1434.298148 Eh
Sum of electronic and thermal Free Energies -1434.356115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6706 2.8677 0.6911 3.3900

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5458 -102.2514 -94.6582 -6.2927 -2.2034 -1.4778

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