GENERAL INFO

Title: 000248988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14Cl2O2
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: -1687.44721323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5767 -2.2097 0.1615 4.2073

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2564 -124.9947 -132.5537 7.1424 2.2004 -3.0997

JOB |

Energies

Energy Value Units
SCF Done: -1687.44721958 Eh
Zero-point correction 0.253920 Eh
Thermal correction to Energy 0.273744 Eh
Thermal correction to Enthalpy 0.274688 Eh
Thermal correction to Gibbs Free Energy 0.203112 Eh
Sum of electronic and zero-point Energies -1687.193299 Eh
Sum of electronic and thermal Energies -1687.173475 Eh
Sum of electronic and thermal Enthalpies -1687.172531 Eh
Sum of electronic and thermal Free Energies -1687.244108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5345 -2.2815 0.0809 4.2077

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7781 -123.2676 -133.0884 -8.0502 2.9122 2.2168

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