GENERAL INFO

Title: 000072867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 2 O 1
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: -1494.59037642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2668 2.4718 -0.6820 2.8600

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3249 -107.5600 -105.8146 -1.9620 5.4675 1.4861

JOB |

Energies

Energy Value Units
SCF Done: -1494.59039789 Eh
Zero-point correction 0.167929 Eh
Thermal correction to Energy 0.181624 Eh
Thermal correction to Enthalpy 0.182568 Eh
Thermal correction to Gibbs Free Energy 0.125505 Eh
Sum of electronic and zero-point Energies -1494.422469 Eh
Sum of electronic and thermal Energies -1494.408774 Eh
Sum of electronic and thermal Enthalpies -1494.407830 Eh
Sum of electronic and thermal Free Energies -1494.464893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1540 -1.3681 2.2301 2.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5323 -107.1880 -106.5757 -6.2439 1.6553 1.8056

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