GENERAL INFO

Title: 000006740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 1 N 1 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: -934.840937978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3316 -1.7016 0.0123 3.7411

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9449 -63.5499 -70.9746 3.0850 0.0381 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -934.840919889 Eh
Zero-point correction 0.117826 Eh
Thermal correction to Energy 0.126754 Eh
Thermal correction to Enthalpy 0.127698 Eh
Thermal correction to Gibbs Free Energy 0.083288 Eh
Sum of electronic and zero-point Energies -934.723094 Eh
Sum of electronic and thermal Energies -934.714166 Eh
Sum of electronic and thermal Enthalpies -934.713222 Eh
Sum of electronic and thermal Free Energies -934.757632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9647 2.2812 0.0112 3.7408

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2231 -62.5529 -70.9744 -0.9501 -0.0376 -0.0094

Report data Creative Commons License
This HTML file Creative Commons License