GENERAL INFO

Title: 000282930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5ClIN
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: -757.407931985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6653 2.4750 0.0028 3.6372

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5438 -67.7052 -79.1074 -5.1256 -0.0081 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -757.407938090 Eh
Zero-point correction 0.095390 Eh
Thermal correction to Energy 0.104149 Eh
Thermal correction to Enthalpy 0.105093 Eh
Thermal correction to Gibbs Free Energy 0.059734 Eh
Sum of electronic and zero-point Energies -757.312548 Eh
Sum of electronic and thermal Energies -757.303790 Eh
Sum of electronic and thermal Enthalpies -757.302845 Eh
Sum of electronic and thermal Free Energies -757.348204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6724 2.4673 0.0014 3.6372

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0629 -65.9912 -79.1074 -9.0473 -0.0052 -0.0027

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