GENERAL INFO

Title: 000251976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10ClNO2
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: -1241.79841849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4905 6.2428 -0.0075 6.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2260 -117.2986 -119.2758 24.9404 -0.0291 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -1241.79842773 Eh
Zero-point correction 0.209890 Eh
Thermal correction to Energy 0.225112 Eh
Thermal correction to Enthalpy 0.226056 Eh
Thermal correction to Gibbs Free Energy 0.166341 Eh
Sum of electronic and zero-point Energies -1241.588538 Eh
Sum of electronic and thermal Energies -1241.573316 Eh
Sum of electronic and thermal Enthalpies -1241.572372 Eh
Sum of electronic and thermal Free Energies -1241.632087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1979 -6.3518 0.0008 6.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4191 -116.0891 -119.2760 27.2072 -0.0045 0.0001

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