GENERAL INFO

Title: 000117107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93340
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: -1046.90744452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9271 -0.0598 0.6385 2.9965

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1201 -105.5069 -104.7934 -10.2005 4.5446 0.8919

JOB |

Energies

Energy Value Units
SCF Done: -1046.90745023 Eh
Zero-point correction 0.381904 Eh
Thermal correction to Energy 0.402878 Eh
Thermal correction to Enthalpy 0.403822 Eh
Thermal correction to Gibbs Free Energy 0.326808 Eh
Sum of electronic and zero-point Energies -1046.525547 Eh
Sum of electronic and thermal Energies -1046.504572 Eh
Sum of electronic and thermal Enthalpies -1046.503628 Eh
Sum of electronic and thermal Free Energies -1046.580643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9291 -0.0204 -0.6311 2.9964

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8735 -104.9527 -104.7145 8.6260 -3.8385 0.6559

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