GENERAL INFO

Title: 000012772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10560
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: -825.056161455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8058 2.2483 0.3624 2.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0659 -65.9662 -69.7545 2.2874 0.3434 -2.2019

JOB |

Energies

Energy Value Units
SCF Done: -825.056175818 Eh
Zero-point correction 0.160488 Eh
Thermal correction to Energy 0.170434 Eh
Thermal correction to Enthalpy 0.171379 Eh
Thermal correction to Gibbs Free Energy 0.125141 Eh
Sum of electronic and zero-point Energies -824.895688 Eh
Sum of electronic and thermal Energies -824.885741 Eh
Sum of electronic and thermal Enthalpies -824.884797 Eh
Sum of electronic and thermal Free Energies -824.931035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8672 -2.1659 0.6277 2.4160

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1706 -64.2042 -70.1921 1.9933 -0.4847 1.4449

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