GENERAL INFO

Title: 000136091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69914
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: -312.778657535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1125 -0.0411 -0.1438 0.1872

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3695 -51.1632 -50.2639 0.3001 0.4938 0.2709

JOB |

Energies

Energy Value Units
SCF Done: -312.778657450 Eh
Zero-point correction 0.201224 Eh
Thermal correction to Energy 0.208415 Eh
Thermal correction to Enthalpy 0.209359 Eh
Thermal correction to Gibbs Free Energy 0.170228 Eh
Sum of electronic and zero-point Energies -312.577433 Eh
Sum of electronic and thermal Energies -312.570243 Eh
Sum of electronic and thermal Enthalpies -312.569299 Eh
Sum of electronic and thermal Free Energies -312.608429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1126 -0.0398 0.1441 0.1872

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3750 -51.1663 -50.2554 -0.2964 0.4965 -0.2655

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