GENERAL INFO

Title: 000014067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9581
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: -393.698427335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0001 0.0004 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9389 -68.0482 -67.9201 0.2053 0.1185 -0.1335

JOB |

Energies

Energy Value Units
SCF Done: -393.698474793 Eh
Zero-point correction 0.294838 Eh
Thermal correction to Energy 0.308916 Eh
Thermal correction to Enthalpy 0.309861 Eh
Thermal correction to Gibbs Free Energy 0.254797 Eh
Sum of electronic and zero-point Energies -393.403637 Eh
Sum of electronic and thermal Energies -393.389558 Eh
Sum of electronic and thermal Enthalpies -393.388614 Eh
Sum of electronic and thermal Free Energies -393.443678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0001 -0.0004 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9351 -68.1350 -67.8354 -0.2373 -0.0059 0.0044

Report data Creative Commons License
This HTML file Creative Commons License