GENERAL INFO

Title: 000141765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20
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: -392.482271821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1671 0.0018 0.0936 0.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6489 -64.9336 -66.7206 0.3987 0.6936 -0.0530

JOB |

Energies

Energy Value Units
SCF Done: -392.482270457 Eh
Zero-point correction 0.271871 Eh
Thermal correction to Energy 0.285740 Eh
Thermal correction to Enthalpy 0.286684 Eh
Thermal correction to Gibbs Free Energy 0.232504 Eh
Sum of electronic and zero-point Energies -392.210400 Eh
Sum of electronic and thermal Energies -392.196531 Eh
Sum of electronic and thermal Enthalpies -392.195586 Eh
Sum of electronic and thermal Free Energies -392.249766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1676 0.0011 0.0930 0.1917

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6316 -64.9341 -66.7341 0.3794 -0.6923 0.0097

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