GENERAL INFO

Title: 000284516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11Cl
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: -885.100012267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7751 1.7327 -1.3456 2.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2571 -75.2125 -78.1480 -10.3753 2.0482 -1.7307

JOB |

Energies

Energy Value Units
SCF Done: -885.099997222 Eh
Zero-point correction 0.183505 Eh
Thermal correction to Energy 0.195299 Eh
Thermal correction to Enthalpy 0.196243 Eh
Thermal correction to Gibbs Free Energy 0.142010 Eh
Sum of electronic and zero-point Energies -884.916492 Eh
Sum of electronic and thermal Energies -884.904699 Eh
Sum of electronic and thermal Enthalpies -884.903754 Eh
Sum of electronic and thermal Free Energies -884.957987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8892 -1.7689 1.2221 2.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6188 -73.0313 -78.4963 9.3539 -0.4837 -1.6317

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