GENERAL INFO

Title: 000102734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -940.417283157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6699 -3.1456 2.1760 3.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3521 -93.7635 -78.8804 9.2852 -4.3899 5.2457

JOB |

Energies

Energy Value Units
SCF Done: -940.417261332 Eh
Zero-point correction 0.197871 Eh
Thermal correction to Energy 0.211189 Eh
Thermal correction to Enthalpy 0.212133 Eh
Thermal correction to Gibbs Free Energy 0.156751 Eh
Sum of electronic and zero-point Energies -940.219390 Eh
Sum of electronic and thermal Energies -940.206072 Eh
Sum of electronic and thermal Enthalpies -940.205128 Eh
Sum of electronic and thermal Free Energies -940.260510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7608 -3.8079 -0.0335 3.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3824 -94.8064 -78.8700 11.3358 1.4729 -5.8018

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