GENERAL INFO

Title: 000113953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 Cl 1 N 2 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: -1267.07234941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2007 -0.1199 -2.2951 3.1820

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3114 -125.1358 -122.1901 -0.4686 -0.4465 1.9275

JOB |

Energies

Energy Value Units
SCF Done: -1267.07242803 Eh
Zero-point correction 0.363544 Eh
Thermal correction to Energy 0.382772 Eh
Thermal correction to Enthalpy 0.383716 Eh
Thermal correction to Gibbs Free Energy 0.316624 Eh
Sum of electronic and zero-point Energies -1266.708884 Eh
Sum of electronic and thermal Energies -1266.689656 Eh
Sum of electronic and thermal Enthalpies -1266.688712 Eh
Sum of electronic and thermal Free Energies -1266.755804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3256 0.7991 2.0191 3.1818

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4116 -124.4917 -122.7087 1.1581 -0.8580 2.4483

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