GENERAL INFO

Title: 000106225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86466
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: -825.075113119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2529 -1.8674 0.5613 1.9663

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7677 -63.1294 -67.0538 2.4896 -0.0341 -0.4010

JOB |

Energies

Energy Value Units
SCF Done: -825.075089358 Eh
Zero-point correction 0.160536 Eh
Thermal correction to Energy 0.170955 Eh
Thermal correction to Enthalpy 0.171899 Eh
Thermal correction to Gibbs Free Energy 0.123952 Eh
Sum of electronic and zero-point Energies -824.914554 Eh
Sum of electronic and thermal Energies -824.904135 Eh
Sum of electronic and thermal Enthalpies -824.903190 Eh
Sum of electronic and thermal Free Energies -824.951137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 1.8825 0.5683 1.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2525 -61.8924 -67.0778 0.6551 -0.1936 0.4945

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