GENERAL INFO

Title: 000292085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClN2O2
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: -1219.63845360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4138 4.5764 0.3402 5.7195

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1180 -110.5217 -110.2703 -18.7178 -10.4249 1.5881

JOB |

Energies

Energy Value Units
SCF Done: -1219.63845181 Eh
Zero-point correction 0.190481 Eh
Thermal correction to Energy 0.205685 Eh
Thermal correction to Enthalpy 0.206629 Eh
Thermal correction to Gibbs Free Energy 0.145306 Eh
Sum of electronic and zero-point Energies -1219.447970 Eh
Sum of electronic and thermal Energies -1219.432767 Eh
Sum of electronic and thermal Enthalpies -1219.431823 Eh
Sum of electronic and thermal Free Energies -1219.493146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5975 3.4207 -2.8405 5.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2703 -106.6226 -112.4652 -22.0384 4.8446 1.2665

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