GENERAL INFO

Title: 000293266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H6ClNO2
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: -1239.35247788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2134 -2.3373 -0.0179 3.2191

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5580 -139.0460 -115.3779 -19.0350 0.0030 0.0282

JOB |

Energies

Energy Value Units
SCF Done: -1239.35251509 Eh
Zero-point correction 0.164545 Eh
Thermal correction to Energy 0.179183 Eh
Thermal correction to Enthalpy 0.180127 Eh
Thermal correction to Gibbs Free Energy 0.121424 Eh
Sum of electronic and zero-point Energies -1239.187970 Eh
Sum of electronic and thermal Energies -1239.173332 Eh
Sum of electronic and thermal Enthalpies -1239.172388 Eh
Sum of electronic and thermal Free Energies -1239.231091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5218 -2.8361 -0.0178 3.2186

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9088 -146.6531 -115.3765 -3.5462 -0.0019 0.0230

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