GENERAL INFO

Title: 000117596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -823.882703189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4017 -0.6571 -0.5450 4.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4008 -57.0259 -69.0535 -1.6600 1.7750 0.9639

JOB |

Energies

Energy Value Units
SCF Done: -823.882700058 Eh
Zero-point correction 0.140420 Eh
Thermal correction to Energy 0.148821 Eh
Thermal correction to Enthalpy 0.149765 Eh
Thermal correction to Gibbs Free Energy 0.106821 Eh
Sum of electronic and zero-point Energies -823.742280 Eh
Sum of electronic and thermal Energies -823.733879 Eh
Sum of electronic and thermal Enthalpies -823.732935 Eh
Sum of electronic and thermal Free Energies -823.775879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4286 0.4135 0.5679 4.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3690 -56.8183 -69.0410 0.7345 -1.9888 0.9570

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