GENERAL INFO

Title: 000188717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -847.118583464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7684 2.0136 -1.8621 2.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0240 -70.0241 -75.0715 4.3882 -4.1882 4.7598

JOB |

Energies

Energy Value Units
SCF Done: -847.118635726 Eh
Zero-point correction 0.181334 Eh
Thermal correction to Energy 0.190566 Eh
Thermal correction to Enthalpy 0.191510 Eh
Thermal correction to Gibbs Free Energy 0.146491 Eh
Sum of electronic and zero-point Energies -846.937302 Eh
Sum of electronic and thermal Energies -846.928069 Eh
Sum of electronic and thermal Enthalpies -846.927125 Eh
Sum of electronic and thermal Free Energies -846.972145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2888 1.9830 1.5875 2.8484

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7670 -68.4238 -73.3448 -4.3922 -4.2845 -3.6712

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