GENERAL INFO

Title: 000093291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 1 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: -1036.40600029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1765 -0.8281 1.2080 1.4752

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9335 -97.3969 -94.1621 9.2351 -1.7752 3.2341

JOB |

Energies

Energy Value Units
SCF Done: -1036.40601490 Eh
Zero-point correction 0.200279 Eh
Thermal correction to Energy 0.213211 Eh
Thermal correction to Enthalpy 0.214156 Eh
Thermal correction to Gibbs Free Energy 0.158161 Eh
Sum of electronic and zero-point Energies -1036.205736 Eh
Sum of electronic and thermal Energies -1036.192803 Eh
Sum of electronic and thermal Enthalpies -1036.191859 Eh
Sum of electronic and thermal Free Energies -1036.247854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3499 0.9486 1.0741 1.4751

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0766 -94.4061 -93.2230 11.1102 0.6592 -2.0423

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