GENERAL INFO

Title: 000136593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14
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: -312.790391770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0045 0.0000 0.0000 0.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5187 -50.0420 -51.2536 0.0000 -0.0002 0.2305

JOB |

Energies

Energy Value Units
SCF Done: -312.790394866 Eh
Zero-point correction 0.197519 Eh
Thermal correction to Energy 0.206688 Eh
Thermal correction to Enthalpy 0.207632 Eh
Thermal correction to Gibbs Free Energy 0.163795 Eh
Sum of electronic and zero-point Energies -312.592876 Eh
Sum of electronic and thermal Energies -312.583707 Eh
Sum of electronic and thermal Enthalpies -312.582762 Eh
Sum of electronic and thermal Free Energies -312.626600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0046 0.0000 0.0000 0.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5185 -50.0379 -51.2577 0.0000 0.0002 0.2194

Report data Creative Commons License
This HTML file Creative Commons License