GENERAL INFO

Title: 000211743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13ClN2
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: -1224.07035268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2622 0.5803 2.5464 4.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6396 -114.6026 -119.6678 1.4190 1.3686 1.5840

JOB |

Energies

Energy Value Units
SCF Done: -1224.07036759 Eh
Zero-point correction 0.252724 Eh
Thermal correction to Energy 0.269181 Eh
Thermal correction to Enthalpy 0.270126 Eh
Thermal correction to Gibbs Free Energy 0.207073 Eh
Sum of electronic and zero-point Energies -1223.817644 Eh
Sum of electronic and thermal Energies -1223.801186 Eh
Sum of electronic and thermal Enthalpies -1223.800242 Eh
Sum of electronic and thermal Free Energies -1223.863295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3292 -1.3753 -2.0865 4.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3770 -114.1888 -120.2043 -0.4998 0.1688 -0.8782

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