GENERAL INFO

Title: 000193299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28
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: -587.569915497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0500 -0.0511 0.0091 0.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9919 -98.2893 -96.4103 -0.0295 -0.0918 -0.0393

JOB |

Energies

Energy Value Units
SCF Done: -587.569888352 Eh
Zero-point correction 0.395982 Eh
Thermal correction to Energy 0.412493 Eh
Thermal correction to Enthalpy 0.413437 Eh
Thermal correction to Gibbs Free Energy 0.353505 Eh
Sum of electronic and zero-point Energies -587.173906 Eh
Sum of electronic and thermal Energies -587.157396 Eh
Sum of electronic and thermal Enthalpies -587.156452 Eh
Sum of electronic and thermal Free Energies -587.216384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0505 -0.0504 -0.0101 0.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9908 -98.2872 -96.4085 0.0318 -0.0817 0.0176

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