GENERAL INFO

Title: 000118611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -1569.73955876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1000 0.4539 -1.6848 2.0627

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6234 -118.0195 -112.6044 -12.1568 6.1839 3.6845

JOB |

Energies

Energy Value Units
SCF Done: -1569.73953707 Eh
Zero-point correction 0.172095 Eh
Thermal correction to Energy 0.186805 Eh
Thermal correction to Enthalpy 0.187749 Eh
Thermal correction to Gibbs Free Energy 0.128784 Eh
Sum of electronic and zero-point Energies -1569.567442 Eh
Sum of electronic and thermal Energies -1569.552732 Eh
Sum of electronic and thermal Enthalpies -1569.551788 Eh
Sum of electronic and thermal Free Energies -1569.610753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2181 1.2394 1.1107 2.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8737 -122.2288 -111.2292 11.1813 -1.3031 1.6569

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