GENERAL INFO

Title: 000242714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13Cl2NO
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: -1323.95199528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3789 -0.4825 1.9592 3.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1471 -84.3136 -82.8825 2.5429 0.1524 -4.1732

JOB |

Energies

Energy Value Units
SCF Done: -1323.95202724 Eh
Zero-point correction 0.194177 Eh
Thermal correction to Energy 0.207918 Eh
Thermal correction to Enthalpy 0.208862 Eh
Thermal correction to Gibbs Free Energy 0.150213 Eh
Sum of electronic and zero-point Energies -1323.757850 Eh
Sum of electronic and thermal Energies -1323.744109 Eh
Sum of electronic and thermal Enthalpies -1323.743165 Eh
Sum of electronic and thermal Free Energies -1323.801814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9928 -0.4170 2.3632 3.1192

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8273 -84.0034 -84.6137 2.1034 -0.5265 -5.1052

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