GENERAL INFO

Title: 000142185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76585
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: -391.282515243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1601 0.2518 0.1623 0.3396

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8006 -62.9438 -64.5937 -0.8478 0.7170 -0.5610

JOB |

Energies

Energy Value Units
SCF Done: -391.282521693 Eh
Zero-point correction 0.253908 Eh
Thermal correction to Energy 0.265456 Eh
Thermal correction to Enthalpy 0.266400 Eh
Thermal correction to Gibbs Free Energy 0.215748 Eh
Sum of electronic and zero-point Energies -391.028613 Eh
Sum of electronic and thermal Energies -391.017066 Eh
Sum of electronic and thermal Enthalpies -391.016121 Eh
Sum of electronic and thermal Free Energies -391.066774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1571 0.2585 0.1543 0.3396

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8340 -63.0124 -64.5507 -0.8856 0.7277 -0.6084

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