GENERAL INFO

Title: 000177755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 Cl 2 N 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: -1092.96976865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7442 -0.6034 -0.2866 2.8243

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6969 -51.2438 -51.0334 -0.1861 2.1257 -0.6826

JOB |

Energies

Energy Value Units
SCF Done: -1092.96976452 Eh
Zero-point correction 0.100585 Eh
Thermal correction to Energy 0.108325 Eh
Thermal correction to Enthalpy 0.109269 Eh
Thermal correction to Gibbs Free Energy 0.067282 Eh
Sum of electronic and zero-point Energies -1092.869179 Eh
Sum of electronic and thermal Energies -1092.861440 Eh
Sum of electronic and thermal Enthalpies -1092.860496 Eh
Sum of electronic and thermal Free Energies -1092.902482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7224 -0.7158 -0.2307 2.8244

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0920 -51.1209 -51.2057 0.1971 2.2075 -0.5894

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