GENERAL INFO

Title: 000181592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106059
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: -509.016864428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9063 0.2062 -0.1324 0.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3173 -86.4866 -80.5189 0.8252 0.4834 -1.5397

JOB |

Energies

Energy Value Units
SCF Done: -509.016801672 Eh
Zero-point correction 0.334128 Eh
Thermal correction to Energy 0.350615 Eh
Thermal correction to Enthalpy 0.351559 Eh
Thermal correction to Gibbs Free Energy 0.287699 Eh
Sum of electronic and zero-point Energies -508.682674 Eh
Sum of electronic and thermal Energies -508.666187 Eh
Sum of electronic and thermal Enthalpies -508.665242 Eh
Sum of electronic and thermal Free Energies -508.729102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9065 0.1589 -0.1856 0.9389

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7036 -86.8440 -80.1602 0.8981 0.2562 0.3490

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