GENERAL INFO

Title: 000069923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 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: -1682.96087400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 -2.9075 -0.0017 2.9075

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2864 -129.1185 -123.1119 -0.0243 -4.5930 -0.0121

JOB |

Energies

Energy Value Units
SCF Done: -1682.96087488 Eh
Zero-point correction 0.181160 Eh
Thermal correction to Energy 0.197781 Eh
Thermal correction to Enthalpy 0.198725 Eh
Thermal correction to Gibbs Free Energy 0.133388 Eh
Sum of electronic and zero-point Energies -1682.779715 Eh
Sum of electronic and thermal Energies -1682.763094 Eh
Sum of electronic and thermal Enthalpies -1682.762150 Eh
Sum of electronic and thermal Free Energies -1682.827487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -2.9074 0.0006 2.9074

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4875 -130.5674 -122.9107 0.0124 -4.6931 0.0170

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