GENERAL INFO

Title: 000021085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14550
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: -392.473992838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1887 -0.3107 0.0566 0.3679

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9181 -65.9254 -64.3767 0.6461 0.4020 -0.1310

JOB |

Energies

Energy Value Units
SCF Done: -392.473978681 Eh
Zero-point correction 0.273262 Eh
Thermal correction to Energy 0.286703 Eh
Thermal correction to Enthalpy 0.287647 Eh
Thermal correction to Gibbs Free Energy 0.232631 Eh
Sum of electronic and zero-point Energies -392.200717 Eh
Sum of electronic and thermal Energies -392.187276 Eh
Sum of electronic and thermal Enthalpies -392.186332 Eh
Sum of electronic and thermal Free Energies -392.241348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1863 0.2980 -0.1085 0.3678

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9411 -65.9394 -64.3833 -0.6705 -0.3701 0.1104

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