GENERAL INFO

Title: 000254725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9Cl2NO
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: -1435.67210534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3595 4.0214 0.3738 4.2614

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2652 -90.9110 -96.0971 -8.8567 -0.4356 0.4884

JOB |

Energies

Energy Value Units
SCF Done: -1435.67210950 Eh
Zero-point correction 0.165384 Eh
Thermal correction to Energy 0.179562 Eh
Thermal correction to Enthalpy 0.180506 Eh
Thermal correction to Gibbs Free Energy 0.121634 Eh
Sum of electronic and zero-point Energies -1435.506725 Eh
Sum of electronic and thermal Energies -1435.492547 Eh
Sum of electronic and thermal Enthalpies -1435.491603 Eh
Sum of electronic and thermal Free Energies -1435.550475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2418 -4.0764 0.0089 4.2613

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0273 -90.1599 -96.1389 -12.1431 0.0185 0.0291

Report data Creative Commons License
This HTML file Creative Commons License