GENERAL INFO

Title: 000074685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 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: -1317.93155630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9621 1.5807 0.0000 3.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6294 -73.1911 -77.6454 5.5199 -0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1317.93157561 Eh
Zero-point correction 0.081549 Eh
Thermal correction to Energy 0.091426 Eh
Thermal correction to Enthalpy 0.092370 Eh
Thermal correction to Gibbs Free Energy 0.045352 Eh
Sum of electronic and zero-point Energies -1317.850027 Eh
Sum of electronic and thermal Energies -1317.840150 Eh
Sum of electronic and thermal Enthalpies -1317.839206 Eh
Sum of electronic and thermal Free Energies -1317.886223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0507 -1.4026 0.0000 3.3577

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4802 -73.8756 -77.6454 -6.0191 0.0003 -0.0001

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