GENERAL INFO

Title: 000148643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -708.741019770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3698 -1.2894 0.1553 2.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5588 -49.8542 -40.8770 2.9909 0.5806 -0.5523

JOB |

Energies

Energy Value Units
SCF Done: -708.740994955 Eh
Zero-point correction 0.114292 Eh
Thermal correction to Energy 0.122036 Eh
Thermal correction to Enthalpy 0.122981 Eh
Thermal correction to Gibbs Free Energy 0.082000 Eh
Sum of electronic and zero-point Energies -708.626703 Eh
Sum of electronic and thermal Energies -708.618959 Eh
Sum of electronic and thermal Enthalpies -708.618014 Eh
Sum of electronic and thermal Free Energies -708.658995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2755 -1.4188 0.3336 2.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4094 -49.4271 -40.9440 4.0252 -0.0419 0.9652

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