GENERAL INFO

Title: 000014255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -962.942696213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4637 3.1898 0.9561 3.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0609 -87.5725 -80.6289 -6.1722 -10.7919 1.5027

JOB |

Energies

Energy Value Units
SCF Done: -962.942691040 Eh
Zero-point correction 0.246797 Eh
Thermal correction to Energy 0.261911 Eh
Thermal correction to Enthalpy 0.262855 Eh
Thermal correction to Gibbs Free Energy 0.199757 Eh
Sum of electronic and zero-point Energies -962.695894 Eh
Sum of electronic and thermal Energies -962.680780 Eh
Sum of electronic and thermal Enthalpies -962.679836 Eh
Sum of electronic and thermal Free Energies -962.742934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5939 -3.2841 0.4068 3.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3290 -85.7816 -80.9281 -5.9810 9.1675 -3.2718

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