GENERAL INFO

Title: 000224650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7ClN2O
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: -915.025902139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9512 -1.6278 0.6815 2.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3757 -58.8166 -74.4468 0.0507 -0.6948 -0.6294

JOB |

Energies

Energy Value Units
SCF Done: -915.025902870 Eh
Zero-point correction 0.130848 Eh
Thermal correction to Energy 0.141155 Eh
Thermal correction to Enthalpy 0.142099 Eh
Thermal correction to Gibbs Free Energy 0.094538 Eh
Sum of electronic and zero-point Energies -914.895055 Eh
Sum of electronic and thermal Energies -914.884748 Eh
Sum of electronic and thermal Enthalpies -914.883804 Eh
Sum of electronic and thermal Free Energies -914.931364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9737 1.5910 0.7032 2.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0295 -58.8340 -74.4481 0.7514 0.9072 0.8487

Report data Creative Commons License
This HTML file Creative Commons License