GENERAL INFO

Title: 000143719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77739
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: -392.480096537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0001 -0.0860 0.0860

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9798 -64.1966 -67.2836 -0.2831 -0.0005 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -392.480097195 Eh
Zero-point correction 0.272581 Eh
Thermal correction to Energy 0.286597 Eh
Thermal correction to Enthalpy 0.287541 Eh
Thermal correction to Gibbs Free Energy 0.232287 Eh
Sum of electronic and zero-point Energies -392.207516 Eh
Sum of electronic and thermal Energies -392.193501 Eh
Sum of electronic and thermal Enthalpies -392.192556 Eh
Sum of electronic and thermal Free Energies -392.247810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0003 -0.0860 0.0860

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9804 -64.1960 -67.2784 -0.2822 0.0009 -0.0070

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