GENERAL INFO

Title: 000016035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11007
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: -706.354121299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5952 3.6536 -0.5702 4.5176

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6036 -42.5633 -40.1105 1.8283 1.5195 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -706.354115779 Eh
Zero-point correction 0.069150 Eh
Thermal correction to Energy 0.075718 Eh
Thermal correction to Enthalpy 0.076663 Eh
Thermal correction to Gibbs Free Energy 0.037121 Eh
Sum of electronic and zero-point Energies -706.284966 Eh
Sum of electronic and thermal Energies -706.278397 Eh
Sum of electronic and thermal Enthalpies -706.277453 Eh
Sum of electronic and thermal Free Energies -706.316995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6797 3.6368 -0.0416 4.5176

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4488 -40.9196 -39.9266 1.2396 1.2447 -0.1060

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