GENERAL INFO

Title: 000188339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -746.789936446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0972 -2.6283 0.0507 3.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3928 -48.7099 -47.0773 -3.0386 1.6079 1.0675

JOB |

Energies

Energy Value Units
SCF Done: -746.789953837 Eh
Zero-point correction 0.118353 Eh
Thermal correction to Energy 0.127156 Eh
Thermal correction to Enthalpy 0.128100 Eh
Thermal correction to Gibbs Free Energy 0.083720 Eh
Sum of electronic and zero-point Energies -746.671601 Eh
Sum of electronic and thermal Energies -746.662798 Eh
Sum of electronic and thermal Enthalpies -746.661854 Eh
Sum of electronic and thermal Free Energies -746.706234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9433 2.7148 0.4042 3.3630

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1052 -48.7164 -47.6844 -2.1648 -2.7633 -1.8408

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