GENERAL INFO

Title: 000035768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23207
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: -589.949959709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0634 -0.0476 -0.1315 0.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5653 -100.5531 -100.5488 0.4669 -1.0711 0.2498

JOB |

Energies

Energy Value Units
SCF Done: -589.949882233 Eh
Zero-point correction 0.436033 Eh
Thermal correction to Energy 0.456716 Eh
Thermal correction to Enthalpy 0.457660 Eh
Thermal correction to Gibbs Free Energy 0.385007 Eh
Sum of electronic and zero-point Energies -589.513849 Eh
Sum of electronic and thermal Energies -589.493166 Eh
Sum of electronic and thermal Enthalpies -589.492222 Eh
Sum of electronic and thermal Free Energies -589.564875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0643 0.0462 -0.1319 0.1538

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6113 -100.5194 -100.5287 0.4584 1.0810 -0.2184

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