GENERAL INFO

Title: 000143210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26
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: -548.319321224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0527 -0.1078 0.0468 0.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3044 -90.6520 -89.9815 -0.0543 -0.2083 0.1361

JOB |

Energies

Energy Value Units
SCF Done: -548.319298000 Eh
Zero-point correction 0.370678 Eh
Thermal correction to Energy 0.385095 Eh
Thermal correction to Enthalpy 0.386039 Eh
Thermal correction to Gibbs Free Energy 0.330094 Eh
Sum of electronic and zero-point Energies -547.948620 Eh
Sum of electronic and thermal Energies -547.934203 Eh
Sum of electronic and thermal Enthalpies -547.933259 Eh
Sum of electronic and thermal Free Energies -547.989204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0534 0.1094 -0.0414 0.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3004 -90.6633 -89.9744 0.0437 0.2254 0.1062

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