GENERAL INFO

Title: 000139915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74098
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: -430.543640849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0699 0.0157 -0.2826 0.2915

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4471 -70.6659 -69.4413 1.7214 0.4753 -0.1703

JOB |

Energies

Energy Value Units
SCF Done: -430.543713987 Eh
Zero-point correction 0.282871 Eh
Thermal correction to Energy 0.295452 Eh
Thermal correction to Enthalpy 0.296396 Eh
Thermal correction to Gibbs Free Energy 0.243005 Eh
Sum of electronic and zero-point Energies -430.260843 Eh
Sum of electronic and thermal Energies -430.248262 Eh
Sum of electronic and thermal Enthalpies -430.247318 Eh
Sum of electronic and thermal Free Energies -430.300709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0711 0.0268 -0.2815 0.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4443 -70.6332 -69.4754 1.6956 0.5708 -0.2334

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