GENERAL INFO

Title: 000045345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -1288.10140392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2155 -2.0842 2.9676 3.8246

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7157 -128.7195 -132.5006 15.6818 -7.0564 1.1937

JOB |

Energies

Energy Value Units
SCF Done: -1288.10139297 Eh
Zero-point correction 0.367928 Eh
Thermal correction to Energy 0.391148 Eh
Thermal correction to Enthalpy 0.392092 Eh
Thermal correction to Gibbs Free Energy 0.310679 Eh
Sum of electronic and zero-point Energies -1287.733465 Eh
Sum of electronic and thermal Energies -1287.710245 Eh
Sum of electronic and thermal Enthalpies -1287.709301 Eh
Sum of electronic and thermal Free Energies -1287.790714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1345 2.2119 2.9067 3.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5107 -127.5051 -132.4800 15.1695 5.4181 -0.7489

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