GENERAL INFO

Title: 000252538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28ClNO2
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: -1328.59781122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2060 0.4684 2.0048 3.0175

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8343 -134.1624 -142.4810 -4.3682 3.6246 8.4715

JOB |

Energies

Energy Value Units
SCF Done: -1328.59762190 Eh
Zero-point correction 0.417659 Eh
Thermal correction to Energy 0.442477 Eh
Thermal correction to Enthalpy 0.443422 Eh
Thermal correction to Gibbs Free Energy 0.361856 Eh
Sum of electronic and zero-point Energies -1328.179963 Eh
Sum of electronic and thermal Energies -1328.155145 Eh
Sum of electronic and thermal Enthalpies -1328.154200 Eh
Sum of electronic and thermal Free Energies -1328.235766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4998 -0.3276 1.6577 3.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2237 -138.2091 -141.3079 -7.3208 0.5355 8.4980

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