GENERAL INFO

Title: 000143690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77765
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: -430.492749406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0954 0.1512 0.0904 0.2003

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3953 -67.9118 -70.9375 4.5603 0.6233 0.2305

JOB |

Energies

Energy Value Units
SCF Done: -430.492743362 Eh
Zero-point correction 0.279113 Eh
Thermal correction to Energy 0.293911 Eh
Thermal correction to Enthalpy 0.294855 Eh
Thermal correction to Gibbs Free Energy 0.234890 Eh
Sum of electronic and zero-point Energies -430.213630 Eh
Sum of electronic and thermal Energies -430.198833 Eh
Sum of electronic and thermal Enthalpies -430.197888 Eh
Sum of electronic and thermal Free Energies -430.257853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0925 -0.1521 0.0918 0.2003

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1822 -68.2049 -70.9136 4.5773 -0.7632 -0.3140

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