GENERAL INFO

Title: 000255508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8Cl2O2
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: -1493.61781213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5685 3.0997 -2.6141 5.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4783 -105.1628 -101.2297 -13.4710 11.8894 1.6788

JOB |

Energies

Energy Value Units
SCF Done: -1493.61776205 Eh
Zero-point correction 0.161275 Eh
Thermal correction to Energy 0.174573 Eh
Thermal correction to Enthalpy 0.175517 Eh
Thermal correction to Gibbs Free Energy 0.119541 Eh
Sum of electronic and zero-point Energies -1493.456487 Eh
Sum of electronic and thermal Energies -1493.443189 Eh
Sum of electronic and thermal Enthalpies -1493.442245 Eh
Sum of electronic and thermal Free Energies -1493.498221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9258 4.5397 0.0868 5.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5815 -99.2451 -101.1920 -20.9120 -0.8593 -0.1183

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