GENERAL INFO

Title: 000108545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 Cl 1 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: -887.777967192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1766 1.3859 2.5190 2.8805

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7315 -79.5403 -78.0474 3.0891 0.0068 2.5274

JOB |

Energies

Energy Value Units
SCF Done: -887.777936914 Eh
Zero-point correction 0.241205 Eh
Thermal correction to Energy 0.255709 Eh
Thermal correction to Enthalpy 0.256653 Eh
Thermal correction to Gibbs Free Energy 0.197526 Eh
Sum of electronic and zero-point Energies -887.536732 Eh
Sum of electronic and thermal Energies -887.522228 Eh
Sum of electronic and thermal Enthalpies -887.521284 Eh
Sum of electronic and thermal Free Energies -887.580411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0658 -0.8676 -2.7459 2.8805

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2820 -80.8592 -77.5562 -2.2064 -0.6329 1.9359

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