GENERAL INFO

Title: 000139381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71413
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: -825.070841979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8092 -1.6945 1.3277 2.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6387 -62.1784 -71.0631 3.9939 8.3818 2.7217

JOB |

Energies

Energy Value Units
SCF Done: -825.070851264 Eh
Zero-point correction 0.161391 Eh
Thermal correction to Energy 0.171481 Eh
Thermal correction to Enthalpy 0.172425 Eh
Thermal correction to Gibbs Free Energy 0.124737 Eh
Sum of electronic and zero-point Energies -824.909460 Eh
Sum of electronic and thermal Energies -824.899370 Eh
Sum of electronic and thermal Enthalpies -824.898426 Eh
Sum of electronic and thermal Free Energies -824.946115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0534 1.4543 1.2553 2.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1362 -60.6902 -71.4373 2.4030 -8.2123 -3.5227

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