GENERAL INFO

Title: 000066905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39022
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: -825.061432699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1427 1.0952 0.0377 3.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6429 -62.9331 -67.0064 -0.5368 1.1617 2.1189

JOB |

Energies

Energy Value Units
SCF Done: -825.061402599 Eh
Zero-point correction 0.160852 Eh
Thermal correction to Energy 0.170846 Eh
Thermal correction to Enthalpy 0.171790 Eh
Thermal correction to Gibbs Free Energy 0.124487 Eh
Sum of electronic and zero-point Energies -824.900550 Eh
Sum of electronic and thermal Energies -824.890556 Eh
Sum of electronic and thermal Enthalpies -824.889612 Eh
Sum of electronic and thermal Free Energies -824.936915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1431 0.9997 -0.4451 3.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7483 -61.9729 -67.8756 -0.4639 1.4046 -0.0644

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