GENERAL INFO

Title: 000233852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14ClNO2
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: -1358.30104027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2838 0.0098 -1.9264 2.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7638 -137.1424 -138.9926 -7.4631 -15.6566 0.9288

JOB |

Energies

Energy Value Units
SCF Done: -1358.30103395 Eh
Zero-point correction 0.269156 Eh
Thermal correction to Energy 0.289606 Eh
Thermal correction to Enthalpy 0.290550 Eh
Thermal correction to Gibbs Free Energy 0.216159 Eh
Sum of electronic and zero-point Energies -1358.031878 Eh
Sum of electronic and thermal Energies -1358.011428 Eh
Sum of electronic and thermal Enthalpies -1358.010484 Eh
Sum of electronic and thermal Free Energies -1358.084874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2625 -1.8902 -0.4415 2.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7759 -139.4264 -138.2905 -16.2427 2.0546 -0.5593

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