GENERAL INFO

Title: 000027129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 N 2
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: -956.424775452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0631 2.9663 0.5359 3.1963

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6256 -86.5378 -82.9743 11.4036 1.3086 -0.1841

JOB |

Energies

Energy Value Units
SCF Done: -956.424778803 Eh
Zero-point correction 0.186217 Eh
Thermal correction to Energy 0.199340 Eh
Thermal correction to Enthalpy 0.200284 Eh
Thermal correction to Gibbs Free Energy 0.145698 Eh
Sum of electronic and zero-point Energies -956.238562 Eh
Sum of electronic and thermal Energies -956.225439 Eh
Sum of electronic and thermal Enthalpies -956.224495 Eh
Sum of electronic and thermal Free Energies -956.279080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1262 -2.9393 -0.5561 3.1964

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3626 -87.2218 -82.8249 -12.4865 -1.5371 0.2141

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