GENERAL INFO

Title: 000227720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24ClNO2
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: -1326.23798865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9729 0.5775 -1.4386 1.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6403 -142.5830 -137.2687 7.1326 -4.2561 7.0081

JOB |

Energies

Energy Value Units
SCF Done: -1326.23794981 Eh
Zero-point correction 0.377336 Eh
Thermal correction to Energy 0.397939 Eh
Thermal correction to Enthalpy 0.398883 Eh
Thermal correction to Gibbs Free Energy 0.327250 Eh
Sum of electronic and zero-point Energies -1325.860614 Eh
Sum of electronic and thermal Energies -1325.840011 Eh
Sum of electronic and thermal Enthalpies -1325.839067 Eh
Sum of electronic and thermal Free Energies -1325.910699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8279 -0.8025 -1.4210 1.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7456 -142.1107 -135.1118 9.9330 4.9271 -5.2487

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