GENERAL INFO

Title: 000142360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76455
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: -430.539344558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4061 0.1917 -0.0242 0.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2878 -70.2155 -71.5091 -0.1673 -0.7686 -0.5250

JOB |

Energies

Energy Value Units
SCF Done: -430.539371662 Eh
Zero-point correction 0.281866 Eh
Thermal correction to Energy 0.294335 Eh
Thermal correction to Enthalpy 0.295279 Eh
Thermal correction to Gibbs Free Energy 0.244331 Eh
Sum of electronic and zero-point Energies -430.257506 Eh
Sum of electronic and thermal Energies -430.245037 Eh
Sum of electronic and thermal Enthalpies -430.244093 Eh
Sum of electronic and thermal Free Energies -430.295041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4080 -0.1896 0.0089 0.4500

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2605 -70.1505 -71.5861 0.1191 0.7875 -0.4035

Report data Creative Commons License
This HTML file Creative Commons License