GENERAL INFO

Title: 000137591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70888
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: -707.476999757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5578 -2.7588 0.9255 3.3007

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0404 -42.1367 -42.3894 0.8923 0.8936 0.8421

JOB |

Energies

Energy Value Units
SCF Done: -707.476980859 Eh
Zero-point correction 0.087880 Eh
Thermal correction to Energy 0.095425 Eh
Thermal correction to Enthalpy 0.096369 Eh
Thermal correction to Gibbs Free Energy 0.056207 Eh
Sum of electronic and zero-point Energies -707.389101 Eh
Sum of electronic and thermal Energies -707.381556 Eh
Sum of electronic and thermal Enthalpies -707.380612 Eh
Sum of electronic and thermal Free Energies -707.420774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4729 3.0839 1.0768 3.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2651 -41.4557 -42.6353 -1.7073 -1.1455 -1.1492

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