GENERAL INFO

Title: 000279297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10ClNO
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: -1166.59788359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7075 2.1369 -1.1501 2.5277

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4909 -108.0965 -114.8034 -5.0627 2.3671 -4.5804

JOB |

Energies

Energy Value Units
SCF Done: -1166.59794100 Eh
Zero-point correction 0.205560 Eh
Thermal correction to Energy 0.219906 Eh
Thermal correction to Enthalpy 0.220850 Eh
Thermal correction to Gibbs Free Energy 0.161950 Eh
Sum of electronic and zero-point Energies -1166.392381 Eh
Sum of electronic and thermal Energies -1166.378035 Eh
Sum of electronic and thermal Enthalpies -1166.377091 Eh
Sum of electronic and thermal Free Energies -1166.435991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5400 -2.4696 0.0056 2.5280

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6611 -103.8431 -117.1232 6.9355 0.0579 -0.0157

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