GENERAL INFO

Title: 000009267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6167
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: -392.485698639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4963 -65.1918 -65.4379 0.0000 -0.1793 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -392.485698639 Eh
Zero-point correction 0.280446 Eh
Thermal correction to Energy 0.290880 Eh
Thermal correction to Enthalpy 0.291824 Eh
Thermal correction to Gibbs Free Energy 0.245802 Eh
Sum of electronic and zero-point Energies -392.205253 Eh
Sum of electronic and thermal Energies -392.194819 Eh
Sum of electronic and thermal Enthalpies -392.193874 Eh
Sum of electronic and thermal Free Energies -392.239897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4963 -65.1918 -65.4379 0.0000 0.1793 0.0000

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