GENERAL INFO

Title: 000244023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24
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: -509.064805421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0137 0.0014 0.0880 0.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6197 -84.1267 -83.3352 -0.0016 -0.1500 0.0081

JOB |

Energies

Energy Value Units
SCF Done: -509.064802844 Eh
Zero-point correction 0.342249 Eh
Thermal correction to Energy 0.355462 Eh
Thermal correction to Enthalpy 0.356407 Eh
Thermal correction to Gibbs Free Energy 0.303697 Eh
Sum of electronic and zero-point Energies -508.722553 Eh
Sum of electronic and thermal Energies -508.709341 Eh
Sum of electronic and thermal Enthalpies -508.708396 Eh
Sum of electronic and thermal Free Energies -508.761106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0127 0.0005 -0.0882 0.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6224 -84.1268 -83.3285 0.0002 -0.1386 -0.0004

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