GENERAL INFO

Title: 000141010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26
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: -548.297479332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0103 -0.0005 -0.0510 0.0520

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6447 -90.2295 -89.7297 -0.0839 -0.1026 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -548.297480225 Eh
Zero-point correction 0.371343 Eh
Thermal correction to Energy 0.385675 Eh
Thermal correction to Enthalpy 0.386619 Eh
Thermal correction to Gibbs Free Energy 0.330625 Eh
Sum of electronic and zero-point Energies -547.926137 Eh
Sum of electronic and thermal Energies -547.911805 Eh
Sum of electronic and thermal Enthalpies -547.910861 Eh
Sum of electronic and thermal Free Energies -547.966855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0105 0.0007 -0.0509 0.0520

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6471 -90.2279 -89.7274 -0.0808 0.0981 -0.0021

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