GENERAL INFO

Title: 000077379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 N 2
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: -956.476852762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2432 3.2019 0.7134 3.5081

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2306 -69.3086 -86.5097 -11.1970 1.3224 1.0427

JOB |

Energies

Energy Value Units
SCF Done: -956.476889856 Eh
Zero-point correction 0.190332 Eh
Thermal correction to Energy 0.202471 Eh
Thermal correction to Enthalpy 0.203415 Eh
Thermal correction to Gibbs Free Energy 0.151270 Eh
Sum of electronic and zero-point Energies -956.286558 Eh
Sum of electronic and thermal Energies -956.274419 Eh
Sum of electronic and thermal Enthalpies -956.273474 Eh
Sum of electronic and thermal Free Energies -956.325620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7246 2.9394 0.8305 3.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7295 -64.7128 -86.4424 -7.0442 1.2893 1.4930

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