GENERAL INFO

Title: 000138945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71663
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: -313.980404248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0823 0.0206 0.1402 0.1639

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3891 -54.0713 -51.0756 0.6087 0.0388 0.5638

JOB |

Energies

Energy Value Units
SCF Done: -313.980417997 Eh
Zero-point correction 0.217447 Eh
Thermal correction to Energy 0.228563 Eh
Thermal correction to Enthalpy 0.229507 Eh
Thermal correction to Gibbs Free Energy 0.180190 Eh
Sum of electronic and zero-point Energies -313.762971 Eh
Sum of electronic and thermal Energies -313.751855 Eh
Sum of electronic and thermal Enthalpies -313.750911 Eh
Sum of electronic and thermal Free Energies -313.800228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0885 0.0982 0.0976 0.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4332 -52.3494 -52.7703 0.5386 -0.3997 1.5695

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