GENERAL INFO

Title: 000194876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -942.818792592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2099 -0.9669 1.2982 2.7393

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8049 -80.1890 -87.5279 -2.5230 2.8102 1.9048

JOB |

Energies

Energy Value Units
SCF Done: -942.818783660 Eh
Zero-point correction 0.245862 Eh
Thermal correction to Energy 0.259887 Eh
Thermal correction to Enthalpy 0.260831 Eh
Thermal correction to Gibbs Free Energy 0.200851 Eh
Sum of electronic and zero-point Energies -942.572921 Eh
Sum of electronic and thermal Energies -942.558897 Eh
Sum of electronic and thermal Enthalpies -942.557953 Eh
Sum of electronic and thermal Free Energies -942.617933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2219 -0.9314 -1.3037 2.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3466 -80.0958 -87.5453 1.6145 1.6828 -1.7230

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