GENERAL INFO

Title: 000130756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 Cl 1 O 3
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: -1347.11377141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4611 -0.3948 -1.9651 2.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3547 -133.3943 -130.0470 2.2404 0.1074 -3.4096

JOB |

Energies

Energy Value Units
SCF Done: -1347.11371391 Eh
Zero-point correction 0.380497 Eh
Thermal correction to Energy 0.406183 Eh
Thermal correction to Enthalpy 0.407128 Eh
Thermal correction to Gibbs Free Energy 0.320340 Eh
Sum of electronic and zero-point Energies -1346.733216 Eh
Sum of electronic and thermal Energies -1346.707530 Eh
Sum of electronic and thermal Enthalpies -1346.706586 Eh
Sum of electronic and thermal Free Energies -1346.793373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5973 0.5916 1.8773 2.0570

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6739 -134.3606 -128.9129 -3.0347 -2.1880 -3.1791

Report data Creative Commons License
This HTML file Creative Commons License