GENERAL INFO

Title: 000292729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H30
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: -588.736166092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1878 -0.1468 -0.1339 0.2734

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2562 -95.9216 -99.0687 -0.5094 2.2088 0.3531

JOB |

Energies

Energy Value Units
SCF Done: -588.736060703 Eh
Zero-point correction 0.413121 Eh
Thermal correction to Energy 0.433628 Eh
Thermal correction to Enthalpy 0.434573 Eh
Thermal correction to Gibbs Free Energy 0.360674 Eh
Sum of electronic and zero-point Energies -588.322939 Eh
Sum of electronic and thermal Energies -588.302432 Eh
Sum of electronic and thermal Enthalpies -588.301488 Eh
Sum of electronic and thermal Free Energies -588.375387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1938 -0.1315 0.1405 0.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2276 -95.9251 -99.0674 0.4900 2.2034 -0.4551

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