GENERAL INFO

Title: 000173830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107485
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: -864.543004229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4203 -1.3190 2.9732 3.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0741 -69.3463 -71.1325 -8.1035 5.8634 2.4061

JOB |

Energies

Energy Value Units
SCF Done: -864.542984161 Eh
Zero-point correction 0.201515 Eh
Thermal correction to Energy 0.213547 Eh
Thermal correction to Enthalpy 0.214491 Eh
Thermal correction to Gibbs Free Energy 0.162821 Eh
Sum of electronic and zero-point Energies -864.341469 Eh
Sum of electronic and thermal Energies -864.329437 Eh
Sum of electronic and thermal Enthalpies -864.328493 Eh
Sum of electronic and thermal Free Energies -864.380163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6282 0.7742 -3.0572 3.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8373 -67.2965 -71.0687 6.1783 -5.7299 0.9270

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