GENERAL INFO

Title: 000292866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191060
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: -1320.27661012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3929 -1.1359 0.0717 6.4935

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8991 -135.3759 -134.7136 -18.5695 1.2427 -0.7278

JOB |

Energies

Energy Value Units
SCF Done: -1320.27659022 Eh
Zero-point correction 0.264221 Eh
Thermal correction to Energy 0.282877 Eh
Thermal correction to Enthalpy 0.283821 Eh
Thermal correction to Gibbs Free Energy 0.213410 Eh
Sum of electronic and zero-point Energies -1320.012369 Eh
Sum of electronic and thermal Energies -1319.993713 Eh
Sum of electronic and thermal Enthalpies -1319.992769 Eh
Sum of electronic and thermal Free Energies -1320.063180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4254 0.9302 0.1193 6.4935

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3524 -136.1321 -134.8268 18.6910 1.1644 -0.5105

Report data Creative Commons License
This HTML file Creative Commons License