GENERAL INFO

Title: 000033669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 Cl 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: -888.759399860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1892 -0.4162 -0.7802 3.3095

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0638 -78.3992 -79.0798 1.4628 2.7574 -0.5396

JOB |

Energies

Energy Value Units
SCF Done: -888.759351342 Eh
Zero-point correction 0.257580 Eh
Thermal correction to Energy 0.267656 Eh
Thermal correction to Enthalpy 0.268600 Eh
Thermal correction to Gibbs Free Energy 0.222554 Eh
Sum of electronic and zero-point Energies -888.501772 Eh
Sum of electronic and thermal Energies -888.491695 Eh
Sum of electronic and thermal Enthalpies -888.490751 Eh
Sum of electronic and thermal Free Energies -888.536798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2634 0.5428 -0.0781 3.3091

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8185 -78.7960 -78.1164 1.5325 -0.2144 0.0934

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