GENERAL INFO

Title: 000255513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12Cl2O3
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: -1799.49442960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7016 1.7152 0.6743 1.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3165 -138.8618 -144.8746 2.0917 -5.6919 9.2413

JOB |

Energies

Energy Value Units
SCF Done: -1799.49447192 Eh
Zero-point correction 0.242328 Eh
Thermal correction to Energy 0.262447 Eh
Thermal correction to Enthalpy 0.263391 Eh
Thermal correction to Gibbs Free Energy 0.187962 Eh
Sum of electronic and zero-point Energies -1799.252144 Eh
Sum of electronic and thermal Energies -1799.232025 Eh
Sum of electronic and thermal Enthalpies -1799.231081 Eh
Sum of electronic and thermal Free Energies -1799.306510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7941 -1.0821 -1.4450 1.9722

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4788 -139.0958 -142.2090 -6.0830 4.1051 9.0422

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