GENERAL INFO

Title: 000160722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 1 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: -1110.38345267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5573 -1.7576 -1.3370 3.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2633 -99.0173 -98.7844 3.3873 -9.3106 -0.0415

JOB |

Energies

Energy Value Units
SCF Done: -1110.38345900 Eh
Zero-point correction 0.181805 Eh
Thermal correction to Energy 0.194422 Eh
Thermal correction to Enthalpy 0.195366 Eh
Thermal correction to Gibbs Free Energy 0.141570 Eh
Sum of electronic and zero-point Energies -1110.201654 Eh
Sum of electronic and thermal Energies -1110.189037 Eh
Sum of electronic and thermal Enthalpies -1110.188093 Eh
Sum of electronic and thermal Free Energies -1110.241889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4685 -1.8543 -1.3726 3.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7422 -97.9482 -98.9817 4.3802 -9.2886 -0.1572

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