GENERAL INFO

Title: 000193264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116126
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: -746.789240534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4044 -1.2161 0.6147 1.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0496 -50.7748 -49.3414 0.7526 -0.2276 0.9224

JOB |

Energies

Energy Value Units
SCF Done: -746.789250583 Eh
Zero-point correction 0.118623 Eh
Thermal correction to Energy 0.127142 Eh
Thermal correction to Enthalpy 0.128086 Eh
Thermal correction to Gibbs Free Energy 0.084077 Eh
Sum of electronic and zero-point Energies -746.670627 Eh
Sum of electronic and thermal Energies -746.662109 Eh
Sum of electronic and thermal Enthalpies -746.661165 Eh
Sum of electronic and thermal Free Energies -746.705174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5059 -1.2497 0.0032 1.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6235 -50.9500 -48.8800 0.1900 -0.0013 -0.0005

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