GENERAL INFO

Title: 000098178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -885.598259693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9771 0.1674 0.1266 1.9882

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2057 -75.6713 -65.4701 0.9810 -2.5368 0.2937

JOB |

Energies

Energy Value Units
SCF Done: -885.598241460 Eh
Zero-point correction 0.212550 Eh
Thermal correction to Energy 0.225524 Eh
Thermal correction to Enthalpy 0.226468 Eh
Thermal correction to Gibbs Free Energy 0.171686 Eh
Sum of electronic and zero-point Energies -885.385691 Eh
Sum of electronic and thermal Energies -885.372718 Eh
Sum of electronic and thermal Enthalpies -885.371773 Eh
Sum of electronic and thermal Free Energies -885.426555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9540 0.3483 -0.1263 1.9888

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0386 -75.7818 -65.5541 -0.7722 -2.4508 -1.3046

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