GENERAL INFO

Title: 000122721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91792
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: -825.061812017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3683 2.3684 0.2849 3.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5408 -66.3145 -67.7531 4.5937 1.3783 0.4399

JOB |

Energies

Energy Value Units
SCF Done: -825.061831600 Eh
Zero-point correction 0.160883 Eh
Thermal correction to Energy 0.170851 Eh
Thermal correction to Enthalpy 0.171795 Eh
Thermal correction to Gibbs Free Energy 0.124582 Eh
Sum of electronic and zero-point Energies -824.900949 Eh
Sum of electronic and thermal Energies -824.890981 Eh
Sum of electronic and thermal Enthalpies -824.890036 Eh
Sum of electronic and thermal Free Energies -824.937249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5588 2.1093 -0.5492 3.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8309 -64.1496 -67.9034 4.3078 0.4178 0.3359

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