GENERAL INFO

Title: 000260181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20ClNO2
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: -1323.85478366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9148 3.1150 0.9454 4.3696

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1347 -141.8640 -133.9133 -21.2968 -6.6763 -2.4470

JOB |

Energies

Energy Value Units
SCF Done: -1323.85476675 Eh
Zero-point correction 0.332334 Eh
Thermal correction to Energy 0.353695 Eh
Thermal correction to Enthalpy 0.354639 Eh
Thermal correction to Gibbs Free Energy 0.279332 Eh
Sum of electronic and zero-point Energies -1323.522432 Eh
Sum of electronic and thermal Energies -1323.501072 Eh
Sum of electronic and thermal Enthalpies -1323.500128 Eh
Sum of electronic and thermal Free Energies -1323.575435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9969 -3.1798 0.0261 4.3696

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7150 -140.1563 -133.2219 23.0820 0.1827 0.3791

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