GENERAL INFO

Title: 000080601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 Cl 1 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: -821.962154073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6365 -1.2466 1.6800 3.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0353 -63.5472 -52.4786 0.5295 -5.1414 -3.5616

JOB |

Energies

Energy Value Units
SCF Done: -821.962163946 Eh
Zero-point correction 0.124193 Eh
Thermal correction to Energy 0.133632 Eh
Thermal correction to Enthalpy 0.134576 Eh
Thermal correction to Gibbs Free Energy 0.087961 Eh
Sum of electronic and zero-point Energies -821.837971 Eh
Sum of electronic and thermal Energies -821.828532 Eh
Sum of electronic and thermal Enthalpies -821.827588 Eh
Sum of electronic and thermal Free Energies -821.874203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7933 -1.5566 1.0498 3.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2720 -64.1149 -53.5334 3.4282 -3.7047 -3.1937

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