GENERAL INFO

Title: 000079982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50923
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: -707.580713026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5918 3.4196 0.0231 4.2909

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0672 -42.1826 -42.8404 8.3647 0.0505 -0.0318

JOB |

Energies

Energy Value Units
SCF Done: -707.580714933 Eh
Zero-point correction 0.092149 Eh
Thermal correction to Energy 0.098379 Eh
Thermal correction to Enthalpy 0.099323 Eh
Thermal correction to Gibbs Free Energy 0.061202 Eh
Sum of electronic and zero-point Energies -707.488566 Eh
Sum of electronic and thermal Energies -707.482336 Eh
Sum of electronic and thermal Enthalpies -707.481392 Eh
Sum of electronic and thermal Free Energies -707.519513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6155 -3.4015 0.0223 4.2908

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4021 -42.7987 -42.8402 9.8564 -0.0242 0.0211

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