GENERAL INFO

Title: 000288895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H10ClNO2
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: -1317.90759747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6808 3.2627 0.1847 3.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3861 -119.9242 -130.5634 -5.1914 -0.5104 0.7058

JOB |

Energies

Energy Value Units
SCF Done: -1317.90761012 Eh
Zero-point correction 0.222584 Eh
Thermal correction to Energy 0.238620 Eh
Thermal correction to Enthalpy 0.239564 Eh
Thermal correction to Gibbs Free Energy 0.177656 Eh
Sum of electronic and zero-point Energies -1317.685026 Eh
Sum of electronic and thermal Energies -1317.668990 Eh
Sum of electronic and thermal Enthalpies -1317.668046 Eh
Sum of electronic and thermal Free Energies -1317.729954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1314 2.9937 0.0117 3.6749

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3635 -120.2255 -130.6094 -4.2340 0.0510 0.0662

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