GENERAL INFO

Title: 000242221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14ClNO
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: -1245.09716989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8867 -0.9720 0.0885 2.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3616 -105.8902 -129.4614 7.5193 0.6832 1.5608

JOB |

Energies

Energy Value Units
SCF Done: -1245.09715551 Eh
Zero-point correction 0.262083 Eh
Thermal correction to Energy 0.279330 Eh
Thermal correction to Enthalpy 0.280274 Eh
Thermal correction to Gibbs Free Energy 0.216036 Eh
Sum of electronic and zero-point Energies -1244.835072 Eh
Sum of electronic and thermal Energies -1244.817826 Eh
Sum of electronic and thermal Enthalpies -1244.816881 Eh
Sum of electronic and thermal Free Energies -1244.881119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9691 0.7964 -0.0551 2.1248

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0666 -104.3967 -129.5121 -6.0378 -0.1782 1.2355

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