GENERAL INFO

Title: 000026839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22
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: -393.693289051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0566 0.0669 -0.0623 0.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2752 -68.1094 -67.2360 0.1838 0.0190 -0.2369

JOB |

Energies

Energy Value Units
SCF Done: -393.693250973 Eh
Zero-point correction 0.295693 Eh
Thermal correction to Energy 0.309703 Eh
Thermal correction to Enthalpy 0.310647 Eh
Thermal correction to Gibbs Free Energy 0.255395 Eh
Sum of electronic and zero-point Energies -393.397558 Eh
Sum of electronic and thermal Energies -393.383548 Eh
Sum of electronic and thermal Enthalpies -393.382604 Eh
Sum of electronic and thermal Free Energies -393.437856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0555 -0.0724 0.0570 0.1075

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2779 -68.0572 -67.2857 -0.1850 -0.0207 -0.3094

Report data Creative Commons License
This HTML file Creative Commons License