GENERAL INFO

Title: 000140550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72625
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: -312.788462934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3452 0.0000 0.3452

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1899 -50.1811 -51.7055 0.0000 1.3963 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -312.788457838 Eh
Zero-point correction 0.198273 Eh
Thermal correction to Energy 0.206824 Eh
Thermal correction to Enthalpy 0.207768 Eh
Thermal correction to Gibbs Free Energy 0.165717 Eh
Sum of electronic and zero-point Energies -312.590185 Eh
Sum of electronic and thermal Energies -312.581634 Eh
Sum of electronic and thermal Enthalpies -312.580690 Eh
Sum of electronic and thermal Free Energies -312.622740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3452 0.0000 0.3452

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2113 -50.2081 -51.6841 0.0000 1.4076 0.0002

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