GENERAL INFO

Title: 000075886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47723
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: -746.802923880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4114 -4.1595 -0.0049 6.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8803 -50.2888 -48.8149 -2.1760 -0.0352 0.0407

JOB |

Energies

Energy Value Units
SCF Done: -746.802936669 Eh
Zero-point correction 0.118470 Eh
Thermal correction to Energy 0.126460 Eh
Thermal correction to Enthalpy 0.127404 Eh
Thermal correction to Gibbs Free Energy 0.085205 Eh
Sum of electronic and zero-point Energies -746.684466 Eh
Sum of electronic and thermal Energies -746.676477 Eh
Sum of electronic and thermal Enthalpies -746.675533 Eh
Sum of electronic and thermal Free Energies -746.717731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2998 4.2749 -0.0014 6.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7559 -50.8246 -48.8152 -0.9044 0.0308 -0.0434

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