GENERAL INFO

Title: 000094385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -707.584565308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0704 -1.4140 -1.0610 1.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4444 -46.2089 -43.1994 9.3597 3.5695 -0.3747

JOB |

Energies

Energy Value Units
SCF Done: -707.584535580 Eh
Zero-point correction 0.092039 Eh
Thermal correction to Energy 0.098976 Eh
Thermal correction to Enthalpy 0.099920 Eh
Thermal correction to Gibbs Free Energy 0.060454 Eh
Sum of electronic and zero-point Energies -707.492496 Eh
Sum of electronic and thermal Energies -707.485560 Eh
Sum of electronic and thermal Enthalpies -707.484616 Eh
Sum of electronic and thermal Free Energies -707.524081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9199 -1.1768 0.9480 1.7691

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6300 -35.7578 -42.2850 -5.8232 2.2226 -1.9638

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