GENERAL INFO

Title: 000030250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -1068.71243248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0852 3.1648 2.0227 4.8607

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2319 -84.7124 -92.3581 17.4351 -6.3469 -0.6868

JOB |

Energies

Energy Value Units
SCF Done: -1068.71241970 Eh
Zero-point correction 0.190356 Eh
Thermal correction to Energy 0.205230 Eh
Thermal correction to Enthalpy 0.206174 Eh
Thermal correction to Gibbs Free Energy 0.147142 Eh
Sum of electronic and zero-point Energies -1068.522063 Eh
Sum of electronic and thermal Energies -1068.507190 Eh
Sum of electronic and thermal Enthalpies -1068.506245 Eh
Sum of electronic and thermal Free Energies -1068.565277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9359 3.2824 2.0574 4.8607

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1973 -84.2709 -92.6732 18.0398 -5.8056 -1.0732

Report data Creative Commons License
This HTML file Creative Commons License