GENERAL INFO

Title: 000245631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Cl2N
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: -1322.48340977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9395 -1.1841 0.0817 4.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5765 -82.4295 -87.0871 1.6463 -0.3406 -0.7797

JOB |

Energies

Energy Value Units
SCF Done: -1322.48341727 Eh
Zero-point correction 0.155969 Eh
Thermal correction to Energy 0.168200 Eh
Thermal correction to Enthalpy 0.169144 Eh
Thermal correction to Gibbs Free Energy 0.115721 Eh
Sum of electronic and zero-point Energies -1322.327448 Eh
Sum of electronic and thermal Energies -1322.315218 Eh
Sum of electronic and thermal Enthalpies -1322.314273 Eh
Sum of electronic and thermal Free Energies -1322.367696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8778 -1.3725 -0.0666 4.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0951 -81.8324 -87.0021 -2.7639 -0.3638 1.0356

Report data Creative Commons License
This HTML file Creative Commons License