GENERAL INFO

Title: 000289894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19ClO
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: -927.036440599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7775 0.4764 -0.7866 2.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1902 -85.1063 -81.1922 -0.9369 1.2833 2.7675

JOB |

Energies

Energy Value Units
SCF Done: -927.036409930 Eh
Zero-point correction 0.272074 Eh
Thermal correction to Energy 0.285793 Eh
Thermal correction to Enthalpy 0.286738 Eh
Thermal correction to Gibbs Free Energy 0.232605 Eh
Sum of electronic and zero-point Energies -926.764335 Eh
Sum of electronic and thermal Energies -926.750617 Eh
Sum of electronic and thermal Enthalpies -926.749672 Eh
Sum of electronic and thermal Free Energies -926.803805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8535 -0.3720 0.5261 2.9254

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8966 -86.2251 -80.2962 2.1834 -1.8121 1.8204

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