GENERAL INFO

Title: 000263272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H10Cl2O3
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: -1798.30291170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5451 4.1053 -2.6694 4.9271

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2146 -138.3652 -139.8879 -16.1009 -5.8191 -0.9124

JOB |

Energies

Energy Value Units
SCF Done: -1798.30284925 Eh
Zero-point correction 0.220091 Eh
Thermal correction to Energy 0.239456 Eh
Thermal correction to Enthalpy 0.240400 Eh
Thermal correction to Gibbs Free Energy 0.169698 Eh
Sum of electronic and zero-point Energies -1798.082758 Eh
Sum of electronic and thermal Energies -1798.063393 Eh
Sum of electronic and thermal Enthalpies -1798.062449 Eh
Sum of electronic and thermal Free Energies -1798.133151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8602 3.4923 3.3676 4.9271

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1626 -138.2007 -139.9759 15.7894 -4.6054 -0.4955

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