GENERAL INFO

Title: 000140940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73744
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: -430.484169269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0105 0.5619 0.0837 0.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1303 -69.8042 -71.0581 -0.0082 -0.0846 0.2035

JOB |

Energies

Energy Value Units
SCF Done: -430.484197770 Eh
Zero-point correction 0.276538 Eh
Thermal correction to Energy 0.290743 Eh
Thermal correction to Enthalpy 0.291687 Eh
Thermal correction to Gibbs Free Energy 0.237838 Eh
Sum of electronic and zero-point Energies -430.207660 Eh
Sum of electronic and thermal Energies -430.193455 Eh
Sum of electronic and thermal Enthalpies -430.192511 Eh
Sum of electronic and thermal Free Energies -430.246359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 -0.5680 0.0084 0.5681

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1312 -69.8730 -71.0891 0.0042 0.0826 0.0125

Report data Creative Commons License
This HTML file Creative Commons License