GENERAL INFO

Title: 000179113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110315
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: -825.076899253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8589 -0.5243 -0.5339 2.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1398 -65.1667 -70.4726 2.4797 -7.6655 2.4281

JOB |

Energies

Energy Value Units
SCF Done: -825.076850428 Eh
Zero-point correction 0.161817 Eh
Thermal correction to Energy 0.171381 Eh
Thermal correction to Enthalpy 0.172326 Eh
Thermal correction to Gibbs Free Energy 0.123943 Eh
Sum of electronic and zero-point Energies -824.915033 Eh
Sum of electronic and thermal Energies -824.905469 Eh
Sum of electronic and thermal Enthalpies -824.904525 Eh
Sum of electronic and thermal Free Energies -824.952908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9634 0.1518 -0.3714 2.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4984 -65.6017 -64.8728 8.5878 -2.7038 2.0453

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