GENERAL INFO

Title: 000138037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70521
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: -312.786787364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2682 0.2649 -0.0375 0.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6602 -49.7206 -51.9231 -0.6022 0.3967 -0.6426

JOB |

Energies

Energy Value Units
SCF Done: -312.786808726 Eh
Zero-point correction 0.198820 Eh
Thermal correction to Energy 0.207256 Eh
Thermal correction to Enthalpy 0.208200 Eh
Thermal correction to Gibbs Free Energy 0.166106 Eh
Sum of electronic and zero-point Energies -312.587989 Eh
Sum of electronic and thermal Energies -312.579553 Eh
Sum of electronic and thermal Enthalpies -312.578609 Eh
Sum of electronic and thermal Free Energies -312.620703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2599 -0.2735 -0.0334 0.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6741 -49.7577 -51.9291 -0.6599 -0.4225 0.6133

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