GENERAL INFO

Title: 000236738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Cl2NO
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: -1397.68821109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4806 -0.6253 0.0720 1.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9118 -94.9420 -91.8143 1.4496 -1.3575 -0.7624

JOB |

Energies

Energy Value Units
SCF Done: -1397.68822080 Eh
Zero-point correction 0.161318 Eh
Thermal correction to Energy 0.174483 Eh
Thermal correction to Enthalpy 0.175427 Eh
Thermal correction to Gibbs Free Energy 0.119058 Eh
Sum of electronic and zero-point Energies -1397.526902 Eh
Sum of electronic and thermal Energies -1397.513738 Eh
Sum of electronic and thermal Enthalpies -1397.512794 Eh
Sum of electronic and thermal Free Energies -1397.569163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6061 -0.0957 -0.0008 1.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2204 -94.0956 -91.8437 -3.3625 -0.0323 -0.0046

Report data Creative Commons License
This HTML file Creative Commons License