GENERAL INFO

Title: 000036241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 Cl 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: -1231.72956029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7920 0.3522 -2.2126 2.3763

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0993 -125.4075 -122.9448 -7.1063 -2.0791 -3.2048

JOB |

Energies

Energy Value Units
SCF Done: -1231.72949719 Eh
Zero-point correction 0.333872 Eh
Thermal correction to Energy 0.352197 Eh
Thermal correction to Enthalpy 0.353141 Eh
Thermal correction to Gibbs Free Energy 0.283902 Eh
Sum of electronic and zero-point Energies -1231.395625 Eh
Sum of electronic and thermal Energies -1231.377300 Eh
Sum of electronic and thermal Enthalpies -1231.376356 Eh
Sum of electronic and thermal Free Energies -1231.445595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8382 -1.0249 -1.9734 2.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1309 -122.6425 -125.0127 -6.2175 4.3195 3.6057

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