GENERAL INFO

Title: 000074843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Cl 2 O 4
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: -1875.83598213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0179 3.2811 0.0456 3.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4215 -143.0311 -144.9865 -0.4243 6.3397 0.0322

JOB |

Energies

Energy Value Units
SCF Done: -1875.83597155 Eh
Zero-point correction 0.267918 Eh
Thermal correction to Energy 0.289782 Eh
Thermal correction to Enthalpy 0.290726 Eh
Thermal correction to Gibbs Free Energy 0.212810 Eh
Sum of electronic and zero-point Energies -1875.568054 Eh
Sum of electronic and thermal Energies -1875.546190 Eh
Sum of electronic and thermal Enthalpies -1875.545245 Eh
Sum of electronic and thermal Free Energies -1875.623162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 3.2816 -0.0015 3.2816

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6730 -142.3251 -144.7380 -0.0088 5.1133 -0.0023

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