GENERAL INFO

Title: 000176657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 Cl 2 O 2
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: -1761.19449630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9106 0.6819 0.0000 3.9696

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8428 -135.9257 -137.2799 -4.7980 0.0041 0.0093

JOB |

Energies

Energy Value Units
SCF Done: -1761.19447155 Eh
Zero-point correction 0.223384 Eh
Thermal correction to Energy 0.240191 Eh
Thermal correction to Enthalpy 0.241136 Eh
Thermal correction to Gibbs Free Energy 0.177414 Eh
Sum of electronic and zero-point Energies -1760.971087 Eh
Sum of electronic and thermal Energies -1760.954280 Eh
Sum of electronic and thermal Enthalpies -1760.953336 Eh
Sum of electronic and thermal Free Energies -1761.017057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9257 0.5893 0.0000 3.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3453 -135.6173 -137.2790 3.8593 0.0041 -0.0092

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