GENERAL INFO

Title: 000287343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7Cl
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: -806.592074349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3226 -0.2536 1.9915 3.0700

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9184 -58.7886 -70.0445 -1.6794 9.5036 1.9347

JOB |

Energies

Energy Value Units
SCF Done: -806.592057131 Eh
Zero-point correction 0.127095 Eh
Thermal correction to Energy 0.136356 Eh
Thermal correction to Enthalpy 0.137300 Eh
Thermal correction to Gibbs Free Energy 0.090228 Eh
Sum of electronic and zero-point Energies -806.464962 Eh
Sum of electronic and thermal Energies -806.455702 Eh
Sum of electronic and thermal Enthalpies -806.454757 Eh
Sum of electronic and thermal Free Energies -806.501829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5616 -0.0880 1.6903 3.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3409 -58.4347 -67.1980 0.4463 -8.8660 0.1662

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