GENERAL INFO

Title: 000059152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 Cl 1 N 1 O 2
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: -1284.57171586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6825 -0.5532 2.0992 2.2757

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0508 -124.7148 -126.8105 6.6575 -14.0488 3.6143

JOB |

Energies

Energy Value Units
SCF Done: -1284.57169717 Eh
Zero-point correction 0.306311 Eh
Thermal correction to Energy 0.324760 Eh
Thermal correction to Enthalpy 0.325704 Eh
Thermal correction to Gibbs Free Energy 0.257262 Eh
Sum of electronic and zero-point Energies -1284.265386 Eh
Sum of electronic and thermal Energies -1284.246937 Eh
Sum of electronic and thermal Enthalpies -1284.245993 Eh
Sum of electronic and thermal Free Energies -1284.314436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5807 1.7990 1.2668 2.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0866 -122.8301 -126.9217 -9.4160 -10.5299 -2.5123

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