GENERAL INFO

Title: 000136530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -825.063854761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9773 0.0001 0.0086 4.9773

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2175 -58.9274 -71.1084 0.0002 -0.0176 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -825.063854776 Eh
Zero-point correction 0.160489 Eh
Thermal correction to Energy 0.170664 Eh
Thermal correction to Enthalpy 0.171608 Eh
Thermal correction to Gibbs Free Energy 0.124476 Eh
Sum of electronic and zero-point Energies -824.903366 Eh
Sum of electronic and thermal Energies -824.893191 Eh
Sum of electronic and thermal Enthalpies -824.892246 Eh
Sum of electronic and thermal Free Energies -824.939379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9773 0.0000 0.0066 4.9773

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0988 -58.9274 -71.1085 0.0001 -0.0158 -0.0023

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