GENERAL INFO

Title: 000258300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16ClNO
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: -1208.22383602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3224 0.4820 -0.2864 3.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2068 -115.6007 -119.5097 -3.4167 -2.4266 -1.1833

JOB |

Energies

Energy Value Units
SCF Done: -1208.22380415 Eh
Zero-point correction 0.279387 Eh
Thermal correction to Energy 0.296059 Eh
Thermal correction to Enthalpy 0.297003 Eh
Thermal correction to Gibbs Free Energy 0.231344 Eh
Sum of electronic and zero-point Energies -1207.944417 Eh
Sum of electronic and thermal Energies -1207.927745 Eh
Sum of electronic and thermal Enthalpies -1207.926801 Eh
Sum of electronic and thermal Free Energies -1207.992460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2885 0.2926 0.6736 3.3695

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5917 -115.5484 -118.8464 3.1985 -1.7847 1.1397

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