GENERAL INFO

Title: 000076240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -848.536012389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0864 -3.5807 -0.8763 3.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9122 -76.6312 -72.5190 -0.3064 0.3153 -0.2086

JOB |

Energies

Energy Value Units
SCF Done: -848.535925402 Eh
Zero-point correction 0.213475 Eh
Thermal correction to Energy 0.226662 Eh
Thermal correction to Enthalpy 0.227607 Eh
Thermal correction to Gibbs Free Energy 0.171141 Eh
Sum of electronic and zero-point Energies -848.322451 Eh
Sum of electronic and thermal Energies -848.309263 Eh
Sum of electronic and thermal Enthalpies -848.308319 Eh
Sum of electronic and thermal Free Energies -848.364785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1388 -3.3851 -1.4551 3.6872

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9302 -74.7545 -72.8999 -0.4480 0.3255 -0.7548

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