GENERAL INFO

Title: 000292082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClN2O2
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: -1258.89999004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5873 -4.5032 0.4836 5.2160

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9107 -118.1166 -117.2794 8.2708 8.3014 -0.1758

JOB |

Energies

Energy Value Units
SCF Done: -1258.89999485 Eh
Zero-point correction 0.217501 Eh
Thermal correction to Energy 0.234487 Eh
Thermal correction to Enthalpy 0.235431 Eh
Thermal correction to Gibbs Free Energy 0.170207 Eh
Sum of electronic and zero-point Energies -1258.682493 Eh
Sum of electronic and thermal Energies -1258.665508 Eh
Sum of electronic and thermal Enthalpies -1258.664564 Eh
Sum of electronic and thermal Free Energies -1258.729788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4884 4.5688 -0.3721 5.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6501 -115.7845 -118.4850 7.5259 -10.6456 0.7420

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