GENERAL INFO

Title: 000236504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClNO2
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: -1204.85021468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6361 3.2376 -1.5127 3.9303

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7285 -120.9889 -111.3345 14.4596 2.9578 1.9862

JOB |

Energies

Energy Value Units
SCF Done: -1204.85020612 Eh
Zero-point correction 0.225102 Eh
Thermal correction to Energy 0.241309 Eh
Thermal correction to Enthalpy 0.242254 Eh
Thermal correction to Gibbs Free Energy 0.180602 Eh
Sum of electronic and zero-point Energies -1204.625104 Eh
Sum of electronic and thermal Energies -1204.608897 Eh
Sum of electronic and thermal Enthalpies -1204.607952 Eh
Sum of electronic and thermal Free Energies -1204.669604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5847 -3.3213 1.3810 3.9305

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3818 -120.7701 -111.5217 -13.8815 -2.5205 1.2139

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