GENERAL INFO

Title: 000079017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18
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: -391.276509088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0749 -0.1303 0.2308 0.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9895 -63.6005 -64.0456 1.4383 0.2261 0.4170

JOB |

Energies

Energy Value Units
SCF Done: -391.276491872 Eh
Zero-point correction 0.253758 Eh
Thermal correction to Energy 0.264868 Eh
Thermal correction to Enthalpy 0.265812 Eh
Thermal correction to Gibbs Free Energy 0.217945 Eh
Sum of electronic and zero-point Energies -391.022734 Eh
Sum of electronic and thermal Energies -391.011624 Eh
Sum of electronic and thermal Enthalpies -391.010680 Eh
Sum of electronic and thermal Free Energies -391.058547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0819 0.1350 0.2259 0.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0049 -63.6020 -64.0500 1.4357 -0.2723 -0.4026

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