GENERAL INFO

Title: 000078308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 Cl 1 N 2 O 2
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: -911.608658969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9212 2.2939 0.0016 2.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0930 -61.4276 -63.0268 -4.9275 0.0039 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -911.608655764 Eh
Zero-point correction 0.078185 Eh
Thermal correction to Energy 0.086368 Eh
Thermal correction to Enthalpy 0.087312 Eh
Thermal correction to Gibbs Free Energy 0.043888 Eh
Sum of electronic and zero-point Energies -911.530471 Eh
Sum of electronic and thermal Energies -911.522288 Eh
Sum of electronic and thermal Enthalpies -911.521344 Eh
Sum of electronic and thermal Free Energies -911.564768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9337 2.2834 0.0016 2.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5477 -61.5097 -63.0268 -4.1258 0.0044 0.0000

Report data Creative Commons License
This HTML file Creative Commons License