GENERAL INFO

Title: 000011216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16
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: -313.975364906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3425 -0.0262 -0.5298 0.6314

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4892 -53.5476 -52.2853 -1.2353 0.3094 -0.9650

JOB |

Energies

Energy Value Units
SCF Done: -313.975341587 Eh
Zero-point correction 0.217622 Eh
Thermal correction to Energy 0.228089 Eh
Thermal correction to Enthalpy 0.229033 Eh
Thermal correction to Gibbs Free Energy 0.183121 Eh
Sum of electronic and zero-point Energies -313.757720 Eh
Sum of electronic and thermal Energies -313.747253 Eh
Sum of electronic and thermal Enthalpies -313.746308 Eh
Sum of electronic and thermal Free Energies -313.792221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3110 -0.0112 -0.5495 0.6315

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4750 -53.4255 -52.4673 -1.3098 -0.2614 0.9611

Report data Creative Commons License
This HTML file Creative Commons License