GENERAL INFO

Title: 000106741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86385
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: -392.469589404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1889 0.0108 0.0039 0.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3864 -64.7395 -67.0518 0.4375 -0.6192 0.4205

JOB |

Energies

Energy Value Units
SCF Done: -392.469579369 Eh
Zero-point correction 0.272121 Eh
Thermal correction to Energy 0.285117 Eh
Thermal correction to Enthalpy 0.286061 Eh
Thermal correction to Gibbs Free Energy 0.234411 Eh
Sum of electronic and zero-point Energies -392.197458 Eh
Sum of electronic and thermal Energies -392.184462 Eh
Sum of electronic and thermal Enthalpies -392.183518 Eh
Sum of electronic and thermal Free Energies -392.235168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1878 0.0011 0.0207 0.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2390 -64.8399 -67.0862 0.3843 0.3273 -0.5924

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