GENERAL INFO

Title: 000106717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 Cl 1 N 1 O 3
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: -1170.99193605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4418 4.1794 -2.3494 7.2526

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0136 -83.4946 -93.4249 9.9028 -4.9675 1.0660

JOB |

Energies

Energy Value Units
SCF Done: -1170.99190464 Eh
Zero-point correction 0.313754 Eh
Thermal correction to Energy 0.332943 Eh
Thermal correction to Enthalpy 0.333888 Eh
Thermal correction to Gibbs Free Energy 0.264171 Eh
Sum of electronic and zero-point Energies -1170.678150 Eh
Sum of electronic and thermal Energies -1170.658961 Eh
Sum of electronic and thermal Enthalpies -1170.658017 Eh
Sum of electronic and thermal Free Energies -1170.727734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1559 4.8906 -2.3583 6.2801

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3889 -80.9708 -93.3133 10.1885 -4.0817 0.5851

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