GENERAL INFO

Title: 000092914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59657
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: -392.507452166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1784 0.0000 0.0000 0.1784

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3423 -65.8055 -66.2119 -0.0001 0.0000 0.1287

JOB |

Energies

Energy Value Units
SCF Done: -392.507434868 Eh
Zero-point correction 0.276693 Eh
Thermal correction to Energy 0.288404 Eh
Thermal correction to Enthalpy 0.289348 Eh
Thermal correction to Gibbs Free Energy 0.240755 Eh
Sum of electronic and zero-point Energies -392.230742 Eh
Sum of electronic and thermal Energies -392.219031 Eh
Sum of electronic and thermal Enthalpies -392.218086 Eh
Sum of electronic and thermal Free Energies -392.266680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1782 0.0000 0.0000 0.1782

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3348 -65.7972 -66.2201 0.0000 0.0000 0.1142

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