GENERAL INFO

Title: 000145299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -788.202983303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7768 -0.9476 -0.4872 3.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0244 -62.8838 -58.3207 -2.3349 -0.2687 -0.2295

JOB |

Energies

Energy Value Units
SCF Done: -788.202990035 Eh
Zero-point correction 0.181845 Eh
Thermal correction to Energy 0.189677 Eh
Thermal correction to Enthalpy 0.190621 Eh
Thermal correction to Gibbs Free Energy 0.149194 Eh
Sum of electronic and zero-point Energies -788.021145 Eh
Sum of electronic and thermal Energies -788.013313 Eh
Sum of electronic and thermal Enthalpies -788.012369 Eh
Sum of electronic and thermal Free Energies -788.053796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7404 -0.6069 -1.0202 3.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5276 -61.3470 -60.0506 -1.7855 -1.4159 -2.2966

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