GENERAL INFO

Title: 000171288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -624.426089456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7176 -0.3517 -0.1221 0.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4153 -95.1920 -103.3691 -1.1057 2.4842 -1.1490

JOB |

Energies

Energy Value Units
SCF Done: -624.426084535 Eh
Zero-point correction 0.376613 Eh
Thermal correction to Energy 0.395413 Eh
Thermal correction to Enthalpy 0.396357 Eh
Thermal correction to Gibbs Free Energy 0.326755 Eh
Sum of electronic and zero-point Energies -624.049472 Eh
Sum of electronic and thermal Energies -624.030672 Eh
Sum of electronic and thermal Enthalpies -624.029728 Eh
Sum of electronic and thermal Free Energies -624.099329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7155 0.3527 0.1310 0.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8433 -95.1773 -103.4145 1.3418 -2.4173 -0.9518

Report data Creative Commons License
This HTML file Creative Commons License