GENERAL INFO

Title: 000008268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 5 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: -2913.15719098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1646 -0.3186 0.6808 1.3861

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4999 -156.9478 -142.4051 1.7801 2.9870 -0.0189

JOB |

Energies

Energy Value Units
SCF Done: -2913.15716389 Eh
Zero-point correction 0.188591 Eh
Thermal correction to Energy 0.207820 Eh
Thermal correction to Enthalpy 0.208764 Eh
Thermal correction to Gibbs Free Energy 0.139168 Eh
Sum of electronic and zero-point Energies -2912.968573 Eh
Sum of electronic and thermal Energies -2912.949344 Eh
Sum of electronic and thermal Enthalpies -2912.948400 Eh
Sum of electronic and thermal Free Energies -2913.017996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1590 0.3798 -0.6585 1.3861

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4362 -157.0005 -142.3942 -1.2459 -3.0849 -1.0816

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