GENERAL INFO

Title: 000010522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 2 O 3
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: -1762.64118925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6659 3.2421 -1.5202 3.9494

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6298 -136.6430 -131.6982 -12.3626 6.9175 -6.4344

JOB |

Energies

Energy Value Units
SCF Done: -1762.64116330 Eh
Zero-point correction 0.258448 Eh
Thermal correction to Energy 0.278786 Eh
Thermal correction to Enthalpy 0.279730 Eh
Thermal correction to Gibbs Free Energy 0.205874 Eh
Sum of electronic and zero-point Energies -1762.382716 Eh
Sum of electronic and thermal Energies -1762.362378 Eh
Sum of electronic and thermal Enthalpies -1762.361434 Eh
Sum of electronic and thermal Free Energies -1762.435289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2080 3.5317 -1.7543 3.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7993 -130.5000 -130.0611 -5.0923 -1.4246 -10.3395

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