GENERAL INFO

Title: 000179729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 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: -1162.31907057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3892 -0.4857 -1.8855 2.3918

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2456 -117.2961 -131.4657 -1.4359 -13.6331 0.8574

JOB |

Energies

Energy Value Units
SCF Done: -1162.31906075 Eh
Zero-point correction 0.422738 Eh
Thermal correction to Energy 0.444415 Eh
Thermal correction to Enthalpy 0.445359 Eh
Thermal correction to Gibbs Free Energy 0.368914 Eh
Sum of electronic and zero-point Energies -1161.896323 Eh
Sum of electronic and thermal Energies -1161.874646 Eh
Sum of electronic and thermal Enthalpies -1161.873701 Eh
Sum of electronic and thermal Free Energies -1161.950146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4101 -0.5210 -1.8604 2.3919

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3478 -117.4209 -130.6487 -1.6472 -12.6226 0.5070

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