GENERAL INFO

Title: 000031076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20403
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: -821.874131212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9170 -0.8294 -1.2379 4.1908

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7894 -57.4648 -55.7236 2.4975 -0.4781 1.0941

JOB |

Energies

Energy Value Units
SCF Done: -821.874120436 Eh
Zero-point correction 0.121700 Eh
Thermal correction to Energy 0.131098 Eh
Thermal correction to Enthalpy 0.132042 Eh
Thermal correction to Gibbs Free Energy 0.086679 Eh
Sum of electronic and zero-point Energies -821.752420 Eh
Sum of electronic and thermal Energies -821.743022 Eh
Sum of electronic and thermal Enthalpies -821.742078 Eh
Sum of electronic and thermal Free Energies -821.787441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9515 -3.3419 1.6089 4.1910

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7324 -60.1799 -55.2847 1.9027 0.0635 -0.1154

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