GENERAL INFO

Title: 000231365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11Cl
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: -809.052563202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1302 -2.2185 0.8868 2.3927

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1058 -64.1244 -69.6736 -6.4974 4.4233 4.0426

JOB |

Energies

Energy Value Units
SCF Done: -809.052560072 Eh
Zero-point correction 0.172966 Eh
Thermal correction to Energy 0.182795 Eh
Thermal correction to Enthalpy 0.183739 Eh
Thermal correction to Gibbs Free Energy 0.136360 Eh
Sum of electronic and zero-point Energies -808.879594 Eh
Sum of electronic and thermal Energies -808.869765 Eh
Sum of electronic and thermal Enthalpies -808.868821 Eh
Sum of electronic and thermal Free Energies -808.916200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -2.3213 0.5800 2.3927

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0410 -64.0077 -68.1235 -6.4225 3.6906 3.9307

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