GENERAL INFO

Title: 000223669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8ClNO2
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: -1202.54506834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9289 0.6864 0.0007 2.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5981 -115.9209 -113.3988 -12.2338 -0.0030 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1202.54508792 Eh
Zero-point correction 0.183673 Eh
Thermal correction to Energy 0.197409 Eh
Thermal correction to Enthalpy 0.198353 Eh
Thermal correction to Gibbs Free Energy 0.142641 Eh
Sum of electronic and zero-point Energies -1202.361415 Eh
Sum of electronic and thermal Energies -1202.347679 Eh
Sum of electronic and thermal Enthalpies -1202.346735 Eh
Sum of electronic and thermal Free Energies -1202.402447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7987 -0.9777 -0.0007 2.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4870 -111.6727 -113.4002 17.3324 0.0029 -0.0024

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