GENERAL INFO

Title: 000069987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 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: -809.058310670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9546 0.9189 1.7220 2.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1521 -62.9602 -69.4625 4.8824 5.4326 -3.7820

JOB |

Energies

Energy Value Units
SCF Done: -809.058333850 Eh
Zero-point correction 0.171699 Eh
Thermal correction to Energy 0.181389 Eh
Thermal correction to Enthalpy 0.182334 Eh
Thermal correction to Gibbs Free Energy 0.136101 Eh
Sum of electronic and zero-point Energies -808.886635 Eh
Sum of electronic and thermal Energies -808.876944 Eh
Sum of electronic and thermal Enthalpies -808.876000 Eh
Sum of electronic and thermal Free Energies -808.922233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1382 0.7707 1.5694 2.7620

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1458 -62.0364 -68.3381 4.1784 4.9173 -2.9267

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