GENERAL INFO

Title: 000021635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 Cl 2 N 1 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: -1399.10385201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5470 0.2414 -0.6041 2.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3646 -101.8868 -83.7849 -10.4276 0.4127 4.1504

JOB |

Energies

Energy Value Units
SCF Done: -1399.10381452 Eh
Zero-point correction 0.199093 Eh
Thermal correction to Energy 0.213946 Eh
Thermal correction to Enthalpy 0.214890 Eh
Thermal correction to Gibbs Free Energy 0.153515 Eh
Sum of electronic and zero-point Energies -1398.904721 Eh
Sum of electronic and thermal Energies -1398.889868 Eh
Sum of electronic and thermal Enthalpies -1398.888924 Eh
Sum of electronic and thermal Free Energies -1398.950300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4844 -0.5930 -0.6216 2.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0855 -93.8371 -83.8640 -12.9508 1.8125 4.0688

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