GENERAL INFO

Title: 000092975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59609
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: -708.735571602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1675 -1.3062 0.7140 3.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0224 -41.4377 -44.3244 0.7567 4.4632 1.5837

JOB |

Energies

Energy Value Units
SCF Done: -708.735551895 Eh
Zero-point correction 0.114051 Eh
Thermal correction to Energy 0.121875 Eh
Thermal correction to Enthalpy 0.122819 Eh
Thermal correction to Gibbs Free Energy 0.081755 Eh
Sum of electronic and zero-point Energies -708.621501 Eh
Sum of electronic and thermal Energies -708.613677 Eh
Sum of electronic and thermal Enthalpies -708.612733 Eh
Sum of electronic and thermal Free Energies -708.653796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3856 -0.8419 0.2812 3.5000

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7362 -42.8310 -43.1045 1.2094 -4.5203 1.2291

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