GENERAL INFO

Title: 000087890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -864.578594562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6821 4.0429 -0.0049 5.4684

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7570 -73.9013 -68.0110 -5.1080 0.0076 0.0090

JOB |

Energies

Energy Value Units
SCF Done: -864.578620102 Eh
Zero-point correction 0.202303 Eh
Thermal correction to Energy 0.214933 Eh
Thermal correction to Enthalpy 0.215877 Eh
Thermal correction to Gibbs Free Energy 0.163679 Eh
Sum of electronic and zero-point Energies -864.376317 Eh
Sum of electronic and thermal Energies -864.363687 Eh
Sum of electronic and thermal Enthalpies -864.362743 Eh
Sum of electronic and thermal Free Energies -864.414941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7464 3.9830 0.0004 5.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3960 -72.5258 -68.0113 4.2909 0.0001 -0.0011

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