GENERAL INFO

Title: 000292892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11ClO3
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: -1300.83442825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4619 2.4571 -0.2209 5.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6604 -119.0379 -126.1861 6.0796 -0.7263 -1.0258

JOB |

Energies

Energy Value Units
SCF Done: -1300.83441955 Eh
Zero-point correction 0.224724 Eh
Thermal correction to Energy 0.240978 Eh
Thermal correction to Enthalpy 0.241922 Eh
Thermal correction to Gibbs Free Energy 0.177412 Eh
Sum of electronic and zero-point Energies -1300.609696 Eh
Sum of electronic and thermal Energies -1300.593441 Eh
Sum of electronic and thermal Enthalpies -1300.592497 Eh
Sum of electronic and thermal Free Energies -1300.657008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3792 -2.6109 0.0058 5.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6676 -119.1783 -126.3151 6.7277 0.2102 0.3849

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