GENERAL INFO

Title: 000056732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 1 N 2 O 2
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: -1147.20755615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2766 -0.5369 0.7163 0.9369

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3869 -99.9939 -105.3647 -14.7490 4.1265 1.5094

JOB |

Energies

Energy Value Units
SCF Done: -1147.20752720 Eh
Zero-point correction 0.246207 Eh
Thermal correction to Energy 0.263460 Eh
Thermal correction to Enthalpy 0.264404 Eh
Thermal correction to Gibbs Free Energy 0.198848 Eh
Sum of electronic and zero-point Energies -1146.961320 Eh
Sum of electronic and thermal Energies -1146.944067 Eh
Sum of electronic and thermal Enthalpies -1146.943123 Eh
Sum of electronic and thermal Free Energies -1147.008680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2612 -0.5667 0.6987 0.9368

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2921 -99.1378 -105.3570 -15.5699 3.7549 1.7187

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