GENERAL INFO

Title: 000015713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -628.013300690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0341 -0.0289 0.0241 0.0508

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6458 -105.5352 -103.4223 0.4107 0.1997 -0.9669

JOB |

Energies

Energy Value Units
SCF Done: -628.013206036 Eh
Zero-point correction 0.445528 Eh
Thermal correction to Energy 0.465393 Eh
Thermal correction to Enthalpy 0.466337 Eh
Thermal correction to Gibbs Free Energy 0.394749 Eh
Sum of electronic and zero-point Energies -627.567678 Eh
Sum of electronic and thermal Energies -627.547813 Eh
Sum of electronic and thermal Enthalpies -627.546869 Eh
Sum of electronic and thermal Free Energies -627.618457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0342 -0.0259 0.0269 0.0506

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6418 -105.7179 -103.2399 0.4249 0.1570 -0.7168

Report data Creative Commons License
This HTML file Creative Commons License