GENERAL INFO

Title: 000276237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H6Cl2O2
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: -1606.61621190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0076 7.0237 0.0433 7.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1789 -111.0499 -120.7654 8.3907 -0.6194 0.8306

JOB |

Energies

Energy Value Units
SCF Done: -1606.61623935 Eh
Zero-point correction 0.155989 Eh
Thermal correction to Energy 0.170523 Eh
Thermal correction to Enthalpy 0.171467 Eh
Thermal correction to Gibbs Free Energy 0.112732 Eh
Sum of electronic and zero-point Energies -1606.460251 Eh
Sum of electronic and thermal Energies -1606.445717 Eh
Sum of electronic and thermal Enthalpies -1606.444772 Eh
Sum of electronic and thermal Free Energies -1606.503507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0570 6.9194 1.1191 7.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8074 -107.3518 -120.9987 -8.4348 -2.3288 0.4048

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