GENERAL INFO

Title: 000049097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29923
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: -1399.10718628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7915 0.8411 1.0417 3.0960

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6040 -92.6648 -83.8735 1.4418 -3.9154 -1.1690

JOB |

Energies

Energy Value Units
SCF Done: -1399.10718965 Eh
Zero-point correction 0.198601 Eh
Thermal correction to Energy 0.213500 Eh
Thermal correction to Enthalpy 0.214444 Eh
Thermal correction to Gibbs Free Energy 0.151920 Eh
Sum of electronic and zero-point Energies -1398.908588 Eh
Sum of electronic and thermal Energies -1398.893690 Eh
Sum of electronic and thermal Enthalpies -1398.892746 Eh
Sum of electronic and thermal Free Energies -1398.955269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7816 0.9665 0.9560 3.0960

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2308 -92.9516 -83.6205 1.5351 -3.2374 -0.7887

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