GENERAL INFO

Title: 000123892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91061
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: -821.924032701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7129 2.9205 -0.3708 3.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0944 -56.5274 -56.1947 1.6641 -3.4986 -1.5009

JOB |

Energies

Energy Value Units
SCF Done: -821.923964152 Eh
Zero-point correction 0.122515 Eh
Thermal correction to Energy 0.132058 Eh
Thermal correction to Enthalpy 0.133002 Eh
Thermal correction to Gibbs Free Energy 0.086676 Eh
Sum of electronic and zero-point Energies -821.801449 Eh
Sum of electronic and thermal Energies -821.791906 Eh
Sum of electronic and thermal Enthalpies -821.790962 Eh
Sum of electronic and thermal Free Energies -821.837288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5480 1.5544 -0.5166 3.0291

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0644 -52.7020 -56.2216 0.9752 -1.4277 -3.5526

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