GENERAL INFO

Title: 000234739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11Cl2N
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: -1361.73972965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8118 -0.6629 -0.4693 3.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9301 -88.1184 -93.5416 5.8928 -4.7720 -1.3942

JOB |

Energies

Energy Value Units
SCF Done: -1361.73972249 Eh
Zero-point correction 0.182600 Eh
Thermal correction to Energy 0.196346 Eh
Thermal correction to Enthalpy 0.197290 Eh
Thermal correction to Gibbs Free Energy 0.138700 Eh
Sum of electronic and zero-point Energies -1361.557122 Eh
Sum of electronic and thermal Energies -1361.543377 Eh
Sum of electronic and thermal Enthalpies -1361.542432 Eh
Sum of electronic and thermal Free Energies -1361.601022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8104 -0.3823 0.7244 3.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6876 -87.4069 -93.9480 -6.2716 -2.3449 -0.5354

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