GENERAL INFO

Title: 000011093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -769.802017736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8241 -0.4817 1.6753 2.5231

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9344 -54.2246 -63.2877 -1.4428 6.2099 1.7509

JOB |

Energies

Energy Value Units
SCF Done: -769.802007874 Eh
Zero-point correction 0.144853 Eh
Thermal correction to Energy 0.153495 Eh
Thermal correction to Enthalpy 0.154439 Eh
Thermal correction to Gibbs Free Energy 0.110637 Eh
Sum of electronic and zero-point Energies -769.657155 Eh
Sum of electronic and thermal Energies -769.648513 Eh
Sum of electronic and thermal Enthalpies -769.647569 Eh
Sum of electronic and thermal Free Energies -769.691371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9595 0.4117 1.5351 2.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1953 -54.1311 -62.1760 -1.0638 -5.4092 -1.3970

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