GENERAL INFO

Title: 000140845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73816
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: -391.288646818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2608 0.2783 0.0393 0.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6353 -63.0478 -64.7709 -0.8072 -0.5830 0.9325

JOB |

Energies

Energy Value Units
SCF Done: -391.288638916 Eh
Zero-point correction 0.254493 Eh
Thermal correction to Energy 0.265765 Eh
Thermal correction to Enthalpy 0.266710 Eh
Thermal correction to Gibbs Free Energy 0.217110 Eh
Sum of electronic and zero-point Energies -391.034146 Eh
Sum of electronic and thermal Energies -391.022874 Eh
Sum of electronic and thermal Enthalpies -391.021929 Eh
Sum of electronic and thermal Free Energies -391.071529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2580 -0.2810 -0.0385 0.3834

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6842 -63.0692 -64.7704 0.8596 0.5966 0.9261

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