GENERAL INFO

Title: 000117109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89767
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: -1046.88097301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3845 -0.2075 1.8169 2.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3361 -106.7760 -105.5135 -8.5171 1.3274 3.8839

JOB |

Energies

Energy Value Units
SCF Done: -1046.88086427 Eh
Zero-point correction 0.382167 Eh
Thermal correction to Energy 0.402505 Eh
Thermal correction to Enthalpy 0.403449 Eh
Thermal correction to Gibbs Free Energy 0.328957 Eh
Sum of electronic and zero-point Energies -1046.498697 Eh
Sum of electronic and thermal Energies -1046.478360 Eh
Sum of electronic and thermal Enthalpies -1046.477415 Eh
Sum of electronic and thermal Free Energies -1046.551907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4291 -0.0609 1.7924 2.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1163 -104.1017 -105.6897 -7.3021 -1.5426 -3.0974

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