GENERAL INFO

Title: 000115980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 Cl 1 N 1 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: -901.625359369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2618 3.8823 2.9601 4.8891

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8512 -69.8508 -70.5970 -2.8450 -2.3133 -1.2805

JOB |

Energies

Energy Value Units
SCF Done: -901.625320786 Eh
Zero-point correction 0.201779 Eh
Thermal correction to Energy 0.214186 Eh
Thermal correction to Enthalpy 0.215130 Eh
Thermal correction to Gibbs Free Energy 0.162418 Eh
Sum of electronic and zero-point Energies -901.423542 Eh
Sum of electronic and thermal Energies -901.411135 Eh
Sum of electronic and thermal Enthalpies -901.410191 Eh
Sum of electronic and thermal Free Energies -901.462903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7179 -3.1017 -2.6255 4.8888

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4624 -70.0500 -71.4649 -5.2416 2.9367 1.7786

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