GENERAL INFO

Title: 000016628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12290
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: -314.004856652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0559 -0.0123 -0.1424 0.1535

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2762 -52.6240 -52.2112 -0.0513 0.2011 0.0191

JOB |

Energies

Energy Value Units
SCF Done: -314.004883934 Eh
Zero-point correction 0.222022 Eh
Thermal correction to Energy 0.230777 Eh
Thermal correction to Enthalpy 0.231721 Eh
Thermal correction to Gibbs Free Energy 0.189573 Eh
Sum of electronic and zero-point Energies -313.782861 Eh
Sum of electronic and thermal Energies -313.774107 Eh
Sum of electronic and thermal Enthalpies -313.773162 Eh
Sum of electronic and thermal Free Energies -313.815310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0566 -0.0172 -0.1417 0.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2755 -52.6214 -52.2038 -0.0411 0.1912 0.0309

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