GENERAL INFO

Title: 000284797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14ClNO2
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: -1320.30625157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0357 -0.9563 -0.3394 2.2745

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7308 -132.4626 -131.6275 -2.3837 -2.9017 -1.2313

JOB |

Energies

Energy Value Units
SCF Done: -1320.30626992 Eh
Zero-point correction 0.265391 Eh
Thermal correction to Energy 0.283870 Eh
Thermal correction to Enthalpy 0.284815 Eh
Thermal correction to Gibbs Free Energy 0.216856 Eh
Sum of electronic and zero-point Energies -1320.040879 Eh
Sum of electronic and thermal Energies -1320.022400 Eh
Sum of electronic and thermal Enthalpies -1320.021455 Eh
Sum of electronic and thermal Free Energies -1320.089414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9700 -1.1375 -0.0035 2.2748

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3134 -132.0145 -131.1625 -6.0316 -0.4868 -0.9845

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