GENERAL INFO

Title: 000172821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26
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: -586.336639391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2326 -0.0124 -0.5303 0.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9198 -96.8867 -95.1269 -1.1878 -1.4373 0.1611

JOB |

Energies

Energy Value Units
SCF Done: -586.336634439 Eh
Zero-point correction 0.373073 Eh
Thermal correction to Energy 0.389032 Eh
Thermal correction to Enthalpy 0.389976 Eh
Thermal correction to Gibbs Free Energy 0.331473 Eh
Sum of electronic and zero-point Energies -585.963562 Eh
Sum of electronic and thermal Energies -585.947602 Eh
Sum of electronic and thermal Enthalpies -585.946658 Eh
Sum of electronic and thermal Free Energies -586.005162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2318 -0.0247 0.5302 0.5792

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8531 -96.9567 -95.1359 1.1470 -1.4375 -0.1154

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