GENERAL INFO

Title: 000249893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H6ClNO
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: -707.566748783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8581 0.7219 -0.3681 2.0271

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5378 -38.0998 -42.2630 -8.1929 -0.7451 -0.0108

JOB |

Energies

Energy Value Units
SCF Done: -707.566745447 Eh
Zero-point correction 0.092421 Eh
Thermal correction to Energy 0.099222 Eh
Thermal correction to Enthalpy 0.100166 Eh
Thermal correction to Gibbs Free Energy 0.060236 Eh
Sum of electronic and zero-point Energies -707.474324 Eh
Sum of electronic and thermal Energies -707.467524 Eh
Sum of electronic and thermal Enthalpies -707.466579 Eh
Sum of electronic and thermal Free Energies -707.506509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8799 -0.5502 0.5208 2.0268

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3436 -37.0470 -42.4015 7.0150 -1.1741 0.1801

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