GENERAL INFO

Title: 000070314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -1394.22407611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1710 0.9625 2.1774 3.9652

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5800 -87.0343 -82.3140 2.3933 -5.7111 -3.1414

JOB |

Energies

Energy Value Units
SCF Done: -1394.22410987 Eh
Zero-point correction 0.109005 Eh
Thermal correction to Energy 0.120018 Eh
Thermal correction to Enthalpy 0.120962 Eh
Thermal correction to Gibbs Free Energy 0.069453 Eh
Sum of electronic and zero-point Energies -1394.115105 Eh
Sum of electronic and thermal Energies -1394.104092 Eh
Sum of electronic and thermal Enthalpies -1394.103148 Eh
Sum of electronic and thermal Free Energies -1394.154656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4382 2.0805 2.3350 3.9655

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9725 -90.7986 -81.1812 5.5175 -5.3833 -1.4357

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