GENERAL INFO

Title: 000233096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8ClNO2
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: -821.981279782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2825 -1.4885 0.5838 2.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2783 -53.1013 -58.0766 -0.9818 9.8958 -0.4162

JOB |

Energies

Energy Value Units
SCF Done: -821.981280678 Eh
Zero-point correction 0.125158 Eh
Thermal correction to Energy 0.134376 Eh
Thermal correction to Enthalpy 0.135320 Eh
Thermal correction to Gibbs Free Energy 0.089294 Eh
Sum of electronic and zero-point Energies -821.856122 Eh
Sum of electronic and thermal Energies -821.846905 Eh
Sum of electronic and thermal Enthalpies -821.845961 Eh
Sum of electronic and thermal Free Energies -821.891987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3614 -0.5074 1.3901 2.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5754 -55.6458 -54.2011 10.3481 -3.4429 1.2121

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