GENERAL INFO

Title: 000058720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -825.607055117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4285 -0.0128 2.8694 4.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9256 -51.9649 -54.5955 5.5584 -1.0980 -2.5084

JOB |

Energies

Energy Value Units
SCF Done: -825.607069079 Eh
Zero-point correction 0.190265 Eh
Thermal correction to Energy 0.200258 Eh
Thermal correction to Enthalpy 0.201202 Eh
Thermal correction to Gibbs Free Energy 0.154234 Eh
Sum of electronic and zero-point Energies -825.416804 Eh
Sum of electronic and thermal Energies -825.406811 Eh
Sum of electronic and thermal Enthalpies -825.405867 Eh
Sum of electronic and thermal Free Energies -825.452835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5907 1.3512 2.3629 6.2182

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1192 -49.2565 -56.2224 4.6669 -2.6020 0.2196

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