GENERAL INFO

Title: 000142568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -430.499227601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 -0.2698 0.0420 0.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2055 -71.7610 -70.7885 0.1391 1.3288 0.1290

JOB |

Energies

Energy Value Units
SCF Done: -430.499191992 Eh
Zero-point correction 0.275487 Eh
Thermal correction to Energy 0.290353 Eh
Thermal correction to Enthalpy 0.291297 Eh
Thermal correction to Gibbs Free Energy 0.233995 Eh
Sum of electronic and zero-point Energies -430.223705 Eh
Sum of electronic and thermal Energies -430.208839 Eh
Sum of electronic and thermal Enthalpies -430.207895 Eh
Sum of electronic and thermal Free Energies -430.265197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.2736 -0.0067 0.2737

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0197 -71.8502 -70.9583 0.0044 -1.0375 0.0081

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