GENERAL INFO

Title: 000041306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32
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: -589.949617545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0208 0.1291 -0.0715 0.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4504 -101.2695 -99.4735 0.4011 -1.0462 0.1132

JOB |

Energies

Energy Value Units
SCF Done: -589.949608838 Eh
Zero-point correction 0.436126 Eh
Thermal correction to Energy 0.457114 Eh
Thermal correction to Enthalpy 0.458058 Eh
Thermal correction to Gibbs Free Energy 0.382971 Eh
Sum of electronic and zero-point Energies -589.513482 Eh
Sum of electronic and thermal Energies -589.492495 Eh
Sum of electronic and thermal Enthalpies -589.491551 Eh
Sum of electronic and thermal Free Energies -589.566638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0205 0.1276 -0.0745 0.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4658 -101.2700 -99.4600 0.3819 -1.0379 0.1519

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