GENERAL INFO

Title: 000278735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8ClNO
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: -1089.36149989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2325 -2.0667 -0.0009 3.8367

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0986 -105.0337 -103.5075 0.9533 -0.0018 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -1089.36150335 Eh
Zero-point correction 0.174722 Eh
Thermal correction to Energy 0.186588 Eh
Thermal correction to Enthalpy 0.187533 Eh
Thermal correction to Gibbs Free Energy 0.136251 Eh
Sum of electronic and zero-point Energies -1089.186781 Eh
Sum of electronic and thermal Energies -1089.174915 Eh
Sum of electronic and thermal Enthalpies -1089.173971 Eh
Sum of electronic and thermal Free Energies -1089.225252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7213 -2.7047 0.0009 3.8367

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5323 -104.3345 -103.5071 -5.6194 -0.0007 0.0036

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