GENERAL INFO

Title: 000246798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16ClNO
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: -1094.10836462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2036 3.3032 1.0674 4.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8825 -97.6494 -103.5590 0.4262 -2.2600 -0.9063

JOB |

Energies

Energy Value Units
SCF Done: -1094.10837735 Eh
Zero-point correction 0.262989 Eh
Thermal correction to Energy 0.278220 Eh
Thermal correction to Enthalpy 0.279164 Eh
Thermal correction to Gibbs Free Energy 0.218967 Eh
Sum of electronic and zero-point Energies -1093.845389 Eh
Sum of electronic and thermal Energies -1093.830158 Eh
Sum of electronic and thermal Enthalpies -1093.829214 Eh
Sum of electronic and thermal Free Energies -1093.889410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1406 3.3592 -1.0796 4.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9207 -98.1919 -103.4653 -1.3739 -1.4565 0.8553

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