GENERAL INFO

Title: 000295289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClN2O2
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: -1260.20010349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6760 -1.6093 -0.0007 4.0128

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9873 -112.2095 -124.6348 -5.9429 -0.0013 0.0051

JOB |

Energies

Energy Value Units
SCF Done: -1260.20010674 Eh
Zero-point correction 0.243079 Eh
Thermal correction to Energy 0.260548 Eh
Thermal correction to Enthalpy 0.261492 Eh
Thermal correction to Gibbs Free Energy 0.195705 Eh
Sum of electronic and zero-point Energies -1259.957028 Eh
Sum of electronic and thermal Energies -1259.939559 Eh
Sum of electronic and thermal Enthalpies -1259.938615 Eh
Sum of electronic and thermal Free Energies -1260.004401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5936 -1.7868 0.0002 4.0133

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3601 -112.0695 -124.6350 6.5021 -0.0018 0.0021

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