GENERAL INFO

Title: 000097936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Cl 1 N 1 O 1
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: -1015.54331335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1867 -4.3772 0.7825 4.4505

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1543 -96.5733 -82.4623 -18.1738 -3.2356 -1.4588

JOB |

Energies

Energy Value Units
SCF Done: -1015.54332468 Eh
Zero-point correction 0.202584 Eh
Thermal correction to Energy 0.216865 Eh
Thermal correction to Enthalpy 0.217809 Eh
Thermal correction to Gibbs Free Energy 0.159376 Eh
Sum of electronic and zero-point Energies -1015.340741 Eh
Sum of electronic and thermal Energies -1015.326460 Eh
Sum of electronic and thermal Enthalpies -1015.325516 Eh
Sum of electronic and thermal Free Energies -1015.383948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3780 -4.1230 1.6325 4.4505

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5443 -100.5922 -82.5682 -21.0052 2.7439 2.7678

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