GENERAL INFO

Title: 000236409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26
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: -548.314485967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0254 -0.0001 0.1062 0.1092

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9063 -90.9420 -88.7488 -0.0096 0.0242 0.2942

JOB |

Energies

Energy Value Units
SCF Done: -548.314473744 Eh
Zero-point correction 0.369780 Eh
Thermal correction to Energy 0.384930 Eh
Thermal correction to Enthalpy 0.385875 Eh
Thermal correction to Gibbs Free Energy 0.325370 Eh
Sum of electronic and zero-point Energies -547.944693 Eh
Sum of electronic and thermal Energies -547.929543 Eh
Sum of electronic and thermal Enthalpies -547.928599 Eh
Sum of electronic and thermal Free Energies -547.989104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0253 0.0012 -0.1062 0.1091

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9066 -90.9486 -88.7413 0.0079 -0.0273 0.2700

Report data Creative Commons License
This HTML file Creative Commons License