GENERAL INFO

Title: 000151597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -1722.20277342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4932 -1.1138 3.1768 4.1891

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2509 -121.9837 -129.1187 -1.2469 -1.2521 -5.9204

JOB |

Energies

Energy Value Units
SCF Done: -1722.20274178 Eh
Zero-point correction 0.209499 Eh
Thermal correction to Energy 0.227458 Eh
Thermal correction to Enthalpy 0.228402 Eh
Thermal correction to Gibbs Free Energy 0.162082 Eh
Sum of electronic and zero-point Energies -1721.993243 Eh
Sum of electronic and thermal Energies -1721.975284 Eh
Sum of electronic and thermal Enthalpies -1721.974340 Eh
Sum of electronic and thermal Free Energies -1722.040660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6345 -0.6784 3.1860 4.1895

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4962 -122.6846 -128.5620 -0.7079 -2.4504 -6.5435

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