GENERAL INFO

Title: 000142023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28
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: -511.393253261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0155 0.0048 0.0874 0.0889

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9158 -87.9100 -87.9238 0.0008 0.0037 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -511.393333496 Eh
Zero-point correction 0.379918 Eh
Thermal correction to Energy 0.397100 Eh
Thermal correction to Enthalpy 0.398044 Eh
Thermal correction to Gibbs Free Energy 0.338761 Eh
Sum of electronic and zero-point Energies -511.013416 Eh
Sum of electronic and thermal Energies -510.996233 Eh
Sum of electronic and thermal Enthalpies -510.995289 Eh
Sum of electronic and thermal Free Energies -511.054572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 0.0046 -0.0892 0.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9086 -87.9144 -87.9193 -0.0003 0.0002 -0.0051

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