GENERAL INFO

Title: 000224799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12ClNO2
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: -1242.96003255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1055 0.8930 -0.6448 3.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5308 -105.3060 -115.5973 -4.1563 -8.9437 1.0208

JOB |

Energies

Energy Value Units
SCF Done: -1242.96002126 Eh
Zero-point correction 0.231786 Eh
Thermal correction to Energy 0.248300 Eh
Thermal correction to Enthalpy 0.249244 Eh
Thermal correction to Gibbs Free Energy 0.186014 Eh
Sum of electronic and zero-point Energies -1242.728235 Eh
Sum of electronic and thermal Energies -1242.711722 Eh
Sum of electronic and thermal Enthalpies -1242.710778 Eh
Sum of electronic and thermal Free Energies -1242.774008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2030 0.5499 0.5424 3.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2411 -104.7790 -116.9478 4.9575 -8.3012 1.6449

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