GENERAL INFO

Title: 000117110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 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: -1046.88014275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5527 1.9670 -0.1772 2.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4625 -105.3192 -107.2428 13.7689 1.7843 0.3392

JOB |

Energies

Energy Value Units
SCF Done: -1046.88012514 Eh
Zero-point correction 0.382269 Eh
Thermal correction to Energy 0.403559 Eh
Thermal correction to Enthalpy 0.404504 Eh
Thermal correction to Gibbs Free Energy 0.326571 Eh
Sum of electronic and zero-point Energies -1046.497856 Eh
Sum of electronic and thermal Energies -1046.476566 Eh
Sum of electronic and thermal Enthalpies -1046.475622 Eh
Sum of electronic and thermal Free Energies -1046.553555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5748 1.9521 -0.1441 2.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0706 -105.3482 -107.2035 12.5128 1.9884 0.5576

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