GENERAL INFO

Title: 000276235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7ClO3
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: -1222.39236218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7620 4.5040 -1.0464 4.6863

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8867 -96.2117 -113.6898 -2.4627 -6.4077 3.9284

JOB |

Energies

Energy Value Units
SCF Done: -1222.39236061 Eh
Zero-point correction 0.169750 Eh
Thermal correction to Energy 0.183968 Eh
Thermal correction to Enthalpy 0.184912 Eh
Thermal correction to Gibbs Free Energy 0.127626 Eh
Sum of electronic and zero-point Energies -1222.222611 Eh
Sum of electronic and thermal Energies -1222.208392 Eh
Sum of electronic and thermal Enthalpies -1222.207448 Eh
Sum of electronic and thermal Free Energies -1222.264734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5002 4.4564 1.3611 4.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9285 -94.6450 -113.7465 0.3725 -6.3531 -3.0025

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