GENERAL INFO

Title: 000104661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16
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: -390.010690240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0402 -0.7629 -0.1359 0.7760

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2728 -62.7836 -61.5196 3.8178 1.1629 1.2493

JOB |

Energies

Energy Value Units
SCF Done: -390.010683313 Eh
Zero-point correction 0.226924 Eh
Thermal correction to Energy 0.239830 Eh
Thermal correction to Enthalpy 0.240774 Eh
Thermal correction to Gibbs Free Energy 0.185467 Eh
Sum of electronic and zero-point Energies -389.783759 Eh
Sum of electronic and thermal Energies -389.770853 Eh
Sum of electronic and thermal Enthalpies -389.769909 Eh
Sum of electronic and thermal Free Energies -389.825216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0108 -0.7682 -0.1091 0.7760

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9887 -63.0341 -61.5937 3.8715 1.1079 1.2730

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