GENERAL INFO

Title: 000206822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11ClN2
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: -994.534013511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1985 -1.1461 0.3049 6.3109

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4524 -76.0479 -94.0028 -4.3064 0.6872 -0.5060

JOB |

Energies

Energy Value Units
SCF Done: -994.533950693 Eh
Zero-point correction 0.198340 Eh
Thermal correction to Energy 0.209632 Eh
Thermal correction to Enthalpy 0.210576 Eh
Thermal correction to Gibbs Free Energy 0.161161 Eh
Sum of electronic and zero-point Energies -994.335611 Eh
Sum of electronic and thermal Energies -994.324319 Eh
Sum of electronic and thermal Enthalpies -994.323375 Eh
Sum of electronic and thermal Free Energies -994.372790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0995 -1.5770 0.3822 6.3116

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4987 -75.8409 -93.9782 -3.2075 0.8896 -0.5033

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