GENERAL INFO

Title: 000097803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 1 N 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: -825.073817745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4380 1.1331 -0.0614 3.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6097 -64.9949 -64.8613 -1.6977 -1.1906 -2.4399

JOB |

Energies

Energy Value Units
SCF Done: -825.073828919 Eh
Zero-point correction 0.160999 Eh
Thermal correction to Energy 0.170972 Eh
Thermal correction to Enthalpy 0.171916 Eh
Thermal correction to Gibbs Free Energy 0.125212 Eh
Sum of electronic and zero-point Energies -824.912830 Eh
Sum of electronic and thermal Energies -824.902857 Eh
Sum of electronic and thermal Enthalpies -824.901913 Eh
Sum of electronic and thermal Free Energies -824.948617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4543 0.7190 -0.8125 3.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4408 -62.5277 -67.3006 0.4022 -2.4253 -0.6816

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