GENERAL INFO

Title: 000017901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28
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: -549.508287893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0350 -0.0104 0.0713 0.0801

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0713 -91.8928 -92.0706 0.2898 0.0966 -0.1221

JOB |

Energies

Energy Value Units
SCF Done: -549.508258390 Eh
Zero-point correction 0.389871 Eh
Thermal correction to Energy 0.406774 Eh
Thermal correction to Enthalpy 0.407718 Eh
Thermal correction to Gibbs Free Energy 0.344331 Eh
Sum of electronic and zero-point Energies -549.118388 Eh
Sum of electronic and thermal Energies -549.101485 Eh
Sum of electronic and thermal Enthalpies -549.100541 Eh
Sum of electronic and thermal Free Energies -549.163927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0348 0.0080 0.0717 0.0801

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0762 -91.8905 -92.0602 0.2732 -0.0924 0.1239

Report data Creative Commons License
This HTML file Creative Commons License