GENERAL INFO

Title: 000025223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -903.575386698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0269 2.8417 0.8666 2.9710

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4636 -80.0930 -82.3753 3.3852 -0.7558 -3.2119

JOB |

Energies

Energy Value Units
SCF Done: -903.575413055 Eh
Zero-point correction 0.216183 Eh
Thermal correction to Energy 0.228714 Eh
Thermal correction to Enthalpy 0.229659 Eh
Thermal correction to Gibbs Free Energy 0.177739 Eh
Sum of electronic and zero-point Energies -903.359231 Eh
Sum of electronic and thermal Energies -903.346699 Eh
Sum of electronic and thermal Enthalpies -903.345754 Eh
Sum of electronic and thermal Free Energies -903.397674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4037 -2.9014 0.4971 2.9712

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8554 -80.1363 -81.5308 1.6245 1.6005 3.0828

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