GENERAL INFO

Title: 000117754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24
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: -508.983902341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1244 -0.3261 -0.0150 1.1708

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5800 -84.0112 -83.2348 -0.1882 -0.0405 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -508.983907093 Eh
Zero-point correction 0.334361 Eh
Thermal correction to Energy 0.351810 Eh
Thermal correction to Enthalpy 0.352754 Eh
Thermal correction to Gibbs Free Energy 0.287111 Eh
Sum of electronic and zero-point Energies -508.649546 Eh
Sum of electronic and thermal Energies -508.632097 Eh
Sum of electronic and thermal Enthalpies -508.631153 Eh
Sum of electronic and thermal Free Energies -508.696796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1237 0.3288 0.0032 1.1708

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1739 -84.0202 -83.2350 0.3134 -0.0037 0.0188

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