GENERAL INFO

Title: 000108548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 Cl 1 N 2 O 2
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: -954.586633024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8602 -2.4242 4.0389 4.7885

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5698 -77.0446 -77.3253 9.4577 -16.8141 4.3727

JOB |

Energies

Energy Value Units
SCF Done: -954.586611499 Eh
Zero-point correction 0.173172 Eh
Thermal correction to Energy 0.186109 Eh
Thermal correction to Enthalpy 0.187053 Eh
Thermal correction to Gibbs Free Energy 0.132555 Eh
Sum of electronic and zero-point Energies -954.413439 Eh
Sum of electronic and thermal Energies -954.400503 Eh
Sum of electronic and thermal Enthalpies -954.399559 Eh
Sum of electronic and thermal Free Energies -954.454057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8644 4.5689 1.1436 4.7885

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9978 -78.5838 -73.5962 -19.4589 -2.8464 -1.8061

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