GENERAL INFO

Title: 000094451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 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: -706.317555772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3379 -0.6598 -1.2277 1.4341

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1139 -37.8275 -40.4678 4.3778 0.9033 3.1463

JOB |

Energies

Energy Value Units
SCF Done: -706.317545873 Eh
Zero-point correction 0.067500 Eh
Thermal correction to Energy 0.074308 Eh
Thermal correction to Enthalpy 0.075252 Eh
Thermal correction to Gibbs Free Energy 0.036041 Eh
Sum of electronic and zero-point Energies -706.250046 Eh
Sum of electronic and thermal Energies -706.243238 Eh
Sum of electronic and thermal Enthalpies -706.242294 Eh
Sum of electronic and thermal Free Energies -706.281505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3178 0.6074 -1.2597 1.4342

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6345 -39.0806 -40.1595 6.1108 -1.7641 -3.3204

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