GENERAL INFO

Title: 000137458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71003
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: -392.500121933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0378 0.0513 0.0767 0.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9144 -65.6223 -65.7966 -0.1104 -0.4077 -0.3529

JOB |

Energies

Energy Value Units
SCF Done: -392.500126537 Eh
Zero-point correction 0.276891 Eh
Thermal correction to Energy 0.288339 Eh
Thermal correction to Enthalpy 0.289283 Eh
Thermal correction to Gibbs Free Energy 0.241285 Eh
Sum of electronic and zero-point Energies -392.223236 Eh
Sum of electronic and thermal Energies -392.211788 Eh
Sum of electronic and thermal Enthalpies -392.210844 Eh
Sum of electronic and thermal Free Energies -392.258842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0369 0.0545 -0.0747 0.0996

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9197 -65.6481 -65.7631 0.1245 -0.3985 0.3554

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