GENERAL INFO

Title: 000250265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13Cl2NO2
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: -1437.13027121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7486 1.1896 -2.4129 3.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8289 -99.6998 -93.1002 8.5764 -13.1743 -0.3304

JOB |

Energies

Energy Value Units
SCF Done: -1437.13026071 Eh
Zero-point correction 0.203931 Eh
Thermal correction to Energy 0.219503 Eh
Thermal correction to Enthalpy 0.220448 Eh
Thermal correction to Gibbs Free Energy 0.157537 Eh
Sum of electronic and zero-point Energies -1436.926329 Eh
Sum of electronic and thermal Energies -1436.910757 Eh
Sum of electronic and thermal Enthalpies -1436.909813 Eh
Sum of electronic and thermal Free Energies -1436.972724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5692 -1.3891 2.4297 3.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2489 -99.2968 -90.5892 -9.1086 11.5463 -2.1578

Report data Creative Commons License
This HTML file Creative Commons License