GENERAL INFO

Title: 000251614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8ClNO2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -821.971253434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1727 -0.0398 -0.1212 0.2147

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9439 -58.8444 -53.4737 9.9597 0.1025 0.8438

JOB |

Energies

Energy Value Units
SCF Done: -821.971261283 Eh
Zero-point correction 0.124334 Eh
Thermal correction to Energy 0.133909 Eh
Thermal correction to Enthalpy 0.134854 Eh
Thermal correction to Gibbs Free Energy 0.087584 Eh
Sum of electronic and zero-point Energies -821.846927 Eh
Sum of electronic and thermal Energies -821.837352 Eh
Sum of electronic and thermal Enthalpies -821.836408 Eh
Sum of electronic and thermal Free Energies -821.883677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1720 0.0174 -0.1275 0.2148

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9567 -56.7172 -53.4531 10.5517 -0.3129 -0.4167

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