GENERAL INFO

Title: 000031119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1548.65609023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2520 -0.7327 0.0000 0.7748

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4376 -87.4228 -115.3756 4.2795 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1548.65606764 Eh
Zero-point correction 0.162712 Eh
Thermal correction to Energy 0.176395 Eh
Thermal correction to Enthalpy 0.177339 Eh
Thermal correction to Gibbs Free Energy 0.121649 Eh
Sum of electronic and zero-point Energies -1548.493356 Eh
Sum of electronic and thermal Energies -1548.479673 Eh
Sum of electronic and thermal Enthalpies -1548.478728 Eh
Sum of electronic and thermal Free Energies -1548.534419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2791 -0.7229 0.0000 0.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7191 -87.0922 -115.3757 2.8259 0.0001 -0.0001

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