GENERAL INFO

Title: 000141417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24
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: -508.994799753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1576 -0.0878 0.0070 0.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0112 -83.3103 -82.8406 -4.0288 0.2372 -0.0292

JOB |

Energies

Energy Value Units
SCF Done: -508.994805222 Eh
Zero-point correction 0.334294 Eh
Thermal correction to Energy 0.351384 Eh
Thermal correction to Enthalpy 0.352329 Eh
Thermal correction to Gibbs Free Energy 0.287262 Eh
Sum of electronic and zero-point Energies -508.660511 Eh
Sum of electronic and thermal Energies -508.643421 Eh
Sum of electronic and thermal Enthalpies -508.642477 Eh
Sum of electronic and thermal Free Energies -508.707543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1573 -0.0885 0.0029 0.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0566 -83.3327 -82.8447 -4.0512 0.0399 -0.0486

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