GENERAL INFO

Title: 000028029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18130
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: -393.692044654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1131 0.0267 -0.1040 0.1560

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3969 -68.4408 -67.6783 0.1613 0.2508 0.0791

JOB |

Energies

Energy Value Units
SCF Done: -393.692073930 Eh
Zero-point correction 0.295775 Eh
Thermal correction to Energy 0.309600 Eh
Thermal correction to Enthalpy 0.310544 Eh
Thermal correction to Gibbs Free Energy 0.256938 Eh
Sum of electronic and zero-point Energies -393.396299 Eh
Sum of electronic and thermal Energies -393.382474 Eh
Sum of electronic and thermal Enthalpies -393.381529 Eh
Sum of electronic and thermal Free Energies -393.435136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1117 -0.0328 0.1035 0.1557

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3969 -68.4484 -67.6658 -0.1380 -0.2629 0.0381

Report data Creative Commons License
This HTML file Creative Commons License