GENERAL INFO

Title: 000143886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77600
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: -312.789099417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2329 0.0696 -0.0804 0.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1232 -49.8444 -52.2292 0.4959 -0.0256 0.0882

JOB |

Energies

Energy Value Units
SCF Done: -312.789091056 Eh
Zero-point correction 0.196701 Eh
Thermal correction to Energy 0.205812 Eh
Thermal correction to Enthalpy 0.206757 Eh
Thermal correction to Gibbs Free Energy 0.163894 Eh
Sum of electronic and zero-point Energies -312.592390 Eh
Sum of electronic and thermal Energies -312.583279 Eh
Sum of electronic and thermal Enthalpies -312.582334 Eh
Sum of electronic and thermal Free Energies -312.625197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2095 -0.1229 0.0831 0.2567

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9010 -50.0960 -52.2324 -0.5180 -0.0071 0.0832

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