GENERAL INFO

Title: 000113033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87778
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: -825.095560728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6037 -2.3515 0.0612 2.4285

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3266 -64.7906 -71.0877 -4.5989 -0.0588 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -825.095564934 Eh
Zero-point correction 0.159899 Eh
Thermal correction to Energy 0.170625 Eh
Thermal correction to Enthalpy 0.171569 Eh
Thermal correction to Gibbs Free Energy 0.122992 Eh
Sum of electronic and zero-point Energies -824.935666 Eh
Sum of electronic and thermal Energies -824.924940 Eh
Sum of electronic and thermal Enthalpies -824.923996 Eh
Sum of electronic and thermal Free Energies -824.972573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7408 2.3122 0.0574 2.4287

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7226 -57.4459 -71.0877 -5.5014 0.0806 -0.0424

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